2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one

C21H21N3O — CID 66545744

IUPAC2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
SMILESCc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIInChI=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
InChIKeySTUBOTPNCNDBOA-ROUUACIJSA-N
MW331.42 g/mol
LogP3.61
Rot. Bonds3

About 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one

2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one (PubChem CID 66545744) has the molecular formula C21H21N3O and a molecular weight of 331.42 g/mol. Its IUPAC name is 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one.

Molecular Properties

Compound Name2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
PubChem CID66545744
Molecular FormulaC21H21N3O
Molecular Weight331.42 g/mol
Exact Mass331.17
IUPAC Name2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one
SMILESCc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1
InChIInChI=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
InChIKeySTUBOTPNCNDBOA-ROUUACIJSA-N
XLogP3.61
TPSA60.91 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 53.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
The IUPAC name of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one (CID 66545744) is 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one.
What is the SMILES notation for 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
The canonical SMILES for 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one is Cc1cccc(-c2ccc([C@@H]3C[C@@H]3c3cc(=O)n(C)c(N)n3)cc2)c1.
What is the InChIKey of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
The InChIKey is STUBOTPNCNDBOA-ROUUACIJSA-N. The full InChI is 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.
What are the key properties of 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one?
2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one has a molecular weight of 331.42 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-methyl-6-[(1S,2R)-2-[4-(3-methylphenyl)phenyl]cyclopropyl]pyrimidin-4-one is sourced from PubChem (CID 66545744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).