4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

C22H23N7OS — CID 135894885

About 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (PubChem CID 135894885) has the molecular formula C22H23N7OS and a molecular weight of 433.54 g/mol. Its IUPAC name is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

Molecular Properties

• Compound Name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
• PubChem CID: 135894885
• Molecular Formula: C22H23N7OS
• Molecular Weight: 433.54 g/mol
• Exact Mass: 433.17
• IUPAC Name: 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one
• SMILES: CCc1ccc2nc(Nc3nc(CSc4nc(C)cc(C)n4)cc(=O)[nH]3)nc(C)c2c1
• InChI: InChI=1S/C22H23N7OS/c1-5-15-6-7-18-17(9-15)14(4)25-20(27-18)29-21-26-16(10-19(30)28-21)11-31-22-23-12(2)8-13(3)24-22/h6-10H,5,11H2,1-4H3,(H2,25,26,27,28,29,30)
• InChIKey: APJRWKVAWXCMSG-UHFFFAOYSA-N
• XLogP: 4.03
• TPSA: 109.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.54
LogP ≤ 5	4.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?

The IUPAC name of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one (CID 135894885) is 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one.

What is the SMILES notation for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?

The canonical SMILES for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is CCc1ccc2nc(Nc3nc(CSc4nc(C)cc(C)n4)cc(=O)[nH]3)nc(C)c2c1.

What is the InChIKey of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?

The InChIKey is APJRWKVAWXCMSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N7OS/c1-5-15-6-7-18-17(9-15)14(4)25-20(27-18)29-21-26-16(10-19(30)28-21)11-31-22-23-12(2)8-13(3)24-22/h6-10H,5,11H2,1-4H3,(H2,25,26,27,28,29,30).

What are the key properties of 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one?

4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one has a molecular weight of 433.54 g/mol, XLogP of 4.03, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dimethylpyrimidin-2-yl)sulfanylmethyl]-2-[(6-ethyl-4-methylquinazolin-2-yl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 135894885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).