5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

C23H22ClN5O — CID 135882002

IUPAC5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1cc2nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc(C)c2cc1C
InChIInChI=1S/C23H22ClN5O/c1-12-8-18-14(3)25-22(27-20(18)9-13(12)2)29-23-26-15(4)19(21(30)28-23)11-16-6-5-7-17(24)10-16/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyJIFOKSMBSYTWPP-UHFFFAOYSA-N
MW419.92 g/mol
LogP4.93
Rot. Bonds4

About 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135882002) has the molecular formula C23H22ClN5O and a molecular weight of 419.92 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
PubChem CID135882002
Molecular FormulaC23H22ClN5O
Molecular Weight419.92 g/mol
Exact Mass419.15
IUPAC Name5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
SMILESCc1cc2nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc(C)c2cc1C
InChIInChI=1S/C23H22ClN5O/c1-12-8-18-14(3)25-22(27-20(18)9-13(12)2)29-23-26-15(4)19(21(30)28-23)11-16-6-5-7-17(24)10-16/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29,30)
InChIKeyJIFOKSMBSYTWPP-UHFFFAOYSA-N
XLogP4.93
TPSA83.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.92
LogP ≤ 54.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (CID 135882002) is 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is Cc1cc2nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc(C)c2cc1C.
What is the InChIKey of 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
The InChIKey is JIFOKSMBSYTWPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5O/c1-12-8-18-14(3)25-22(27-20(18)9-13(12)2)29-23-26-15(4)19(21(30)28-23)11-16-6-5-7-17(24)10-16/h5-10H,11H2,1-4H3,(H2,25,26,27,28,29,30).
What are the key properties of 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?
5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 419.92 g/mol, XLogP of 4.93, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-chlorophenyl)methyl]-4-methyl-2-[(4,6,7-trimethylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135882002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).