6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C16H17ClFN3S — CID 24929216

About 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24929216) has the molecular formula C16H17ClFN3S and a molecular weight of 337.85 g/mol. Its IUPAC name is 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24929216
• Molecular Formula: C16H17ClFN3S
• Molecular Weight: 337.85 g/mol
• Exact Mass: 337.08
• IUPAC Name: 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CSc1ncc2c(n1)CCN(Cc1c(F)ccc(C)c1Cl)C2
• InChI: InChI=1S/C16H17ClFN3S/c1-10-3-4-13(18)12(15(10)17)9-21-6-5-14-11(8-21)7-19-16(20-14)22-2/h3-4,7H,5-6,8-9H2,1-2H3
• InChIKey: UOKODHPGTYZEDD-UHFFFAOYSA-N
• XLogP: 3.86
• TPSA: 29.02 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 22
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	337.85
LogP ≤ 5	3.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24929216) is 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)CCN(Cc1c(F)ccc(C)c1Cl)C2.

What is the InChIKey of 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is UOKODHPGTYZEDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClFN3S/c1-10-3-4-13(18)12(15(10)17)9-21-6-5-14-11(8-21)7-19-16(20-14)22-2/h3-4,7H,5-6,8-9H2,1-2H3.

What are the key properties of 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 337.85 g/mol, XLogP of 3.86, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(2-chloro-6-fluoro-3-methylphenyl)methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24929216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).