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

C22H20ClN5O — CID 135882001

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

5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one (PubChem CID 135882001) has the molecular formula C22H20ClN5O and a molecular weight of 405.89 g/mol. Its IUPAC name is 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
• PubChem CID: 135882001
• Molecular Formula: C22H20ClN5O
• Molecular Weight: 405.89 g/mol
• Exact Mass: 405.14
• IUPAC Name: 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one
• SMILES: Cc1ccc2c(C)nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc2c1
• InChI: InChI=1S/C22H20ClN5O/c1-12-7-8-17-13(2)24-21(26-19(17)9-12)28-22-25-14(3)18(20(29)27-22)11-15-5-4-6-16(23)10-15/h4-10H,11H2,1-3H3,(H2,24,25,26,27,28,29)
• InChIKey: AGUOPYRRMUPRFC-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 83.56 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.89
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?

The IUPAC name of 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one (CID 135882001) is 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one.

What is the SMILES notation for 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?

The canonical SMILES for 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one is Cc1ccc2c(C)nc(Nc3nc(C)c(Cc4cccc(Cl)c4)c(=O)[nH]3)nc2c1.

What is the InChIKey of 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?

The InChIKey is AGUOPYRRMUPRFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN5O/c1-12-7-8-17-13(2)24-21(26-19(17)9-12)28-22-25-14(3)18(20(29)27-22)11-15-5-4-6-16(23)10-15/h4-10H,11H2,1-3H3,(H2,24,25,26,27,28,29).

What are the key properties of 5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one?

5-[(3-chlorophenyl)methyl]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one has a molecular weight of 405.89 g/mol, XLogP of 4.63, 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]-2-[(4,7-dimethylquinazolin-2-yl)amino]-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135882001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).