2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

C20H19N7OS — CID 135996082

About 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one

2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (PubChem CID 135996082) has the molecular formula C20H19N7OS and a molecular weight of 405.49 g/mol. Its IUPAC name is 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
• PubChem CID: 135996082
• Molecular Formula: C20H19N7OS
• Molecular Weight: 405.49 g/mol
• Exact Mass: 405.14
• IUPAC Name: 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one
• SMILES: Cc1ccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc2c1
• InChI: InChI=1S/C20H19N7OS/c1-11-4-5-15-13(3)23-18(25-16(15)8-11)27-19-24-14(9-17(28)26-19)10-29-20-21-7-6-12(2)22-20/h4-9H,10H2,1-3H3,(H2,23,24,25,26,27,28)
• InChIKey: JFQNHSZZOWIBOB-UHFFFAOYSA-N
• XLogP: 3.46
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.49
LogP ≤ 5	3.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one (CID 135996082) is 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one.

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

The canonical SMILES for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is Cc1ccc2c(C)nc(Nc3nc(CSc4nccc(C)n4)cc(=O)[nH]3)nc2c1.

What is the InChIKey of 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one?

The InChIKey is JFQNHSZZOWIBOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19N7OS/c1-11-4-5-15-13(3)23-18(25-16(15)8-11)27-19-24-14(9-17(28)26-19)10-29-20-21-7-6-12(2)22-20/h4-9H,10H2,1-3H3,(H2,23,24,25,26,27,28).

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

2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one has a molecular weight of 405.49 g/mol, XLogP of 3.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4,7-dimethylquinazolin-2-yl)amino]-4-[(4-methylpyrimidin-2-yl)sulfanylmethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135996082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).