B02

2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one

Created:	2012-07-26
Last modified:	2012-10-19

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1 entries where B02 is found as a standalone ligand

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Chemical Details
Formal Charge	0
Atom Count	46
Chiral Atom Count	2
Bond Count	49
Aromatic Bond Count	12

2D diagram of B02

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Chemical Component Summary
Name	2-amino-3-methyl-6-[(1S,2R)-2-(3'-methylbiphenyl-4-yl)cyclopropyl]pyrimidin-4(3H)-one
Systematic Name (OpenEye OEToolkits)	2-azanyl-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
Formula	C₂₁ H₂₁ N₃ O
Molecular Weight	331.411
Type	NON-POLYMER

Chemical Descriptors
Type	Program	Version	Descriptor
SMILES	ACDLabs	12.01	O=C1C=C(N=C(N)N1C)C4CC4c3ccc(c2cccc(c2)C)cc3
SMILES	CACTVS	3.370	CN1C(=NC(=CC1=O)[CH]2C[CH]2c3ccc(cc3)c4cccc(C)c4)N
SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)c2ccc(cc2)C3CC3C4=CC(=O)N(C(=N4)N)C
Canonical SMILES	CACTVS	3.370	CN1C(=NC(=CC1=O)[C@H]2C[C@H]2c3ccc(cc3)c4cccc(C)c4)N
Canonical SMILES	OpenEye OEToolkits	1.7.6	Cc1cccc(c1)c2ccc(cc2)[C@@H]3C[C@@H]3C4=CC(=O)N(C(=N4)N)C
InChI	InChI	1.03	InChI=1S/C21H21N3O/c1-13-4-3-5-16(10-13)14-6-8-15(9-7-14)17-11-18(17)19-12-20(25)24(2)21(22)23-19/h3-10,12,17-18H,11H2,1-2H3,(H2,22,23)/t17-,18-/m0/s1
InChIKey	InChI	1.03	STUBOTPNCNDBOA-ROUUACIJSA-N

Related Resource References

Resource Name	Reference
PubChem	66545744
ChEMBL	CHEMBL2169939

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