7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one

C27H18BrCl2F2N3O2S — CID 59639362

About 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one

7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one (PubChem CID 59639362) has the molecular formula C27H18BrCl2F2N3O2S and a molecular weight of 637.33 g/mol. Its IUPAC name is 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one.

Molecular Properties

• Compound Name: 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one
• PubChem CID: 59639362
• Molecular Formula: C27H18BrCl2F2N3O2S
• Molecular Weight: 637.33 g/mol
• Exact Mass: 634.96
• IUPAC Name: 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one
• SMILES: COc1ccc(CN2Cc3nc(Sc4ccc(F)cc4F)c(Br)cc3N(c3c(Cl)cccc3Cl)C2=O)cc1
• InChI: InChI=1S/C27H18BrCl2F2N3O2S/c1-37-17-8-5-15(6-9-17)13-34-14-22-23(35(27(34)36)25-19(29)3-2-4-20(25)30)12-18(28)26(33-22)38-24-10-7-16(31)11-21(24)32/h2-12H,13-14H2,1H3
• InChIKey: CHGCXXZTMLCQDV-UHFFFAOYSA-N
• XLogP: 8.86
• TPSA: 45.67 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	637.33
LogP ≤ 5	8.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one?

The IUPAC name of 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one (CID 59639362) is 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one.

What is the SMILES notation for 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one?

The canonical SMILES for 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one is COc1ccc(CN2Cc3nc(Sc4ccc(F)cc4F)c(Br)cc3N(c3c(Cl)cccc3Cl)C2=O)cc1.

What is the InChIKey of 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one?

The InChIKey is CHGCXXZTMLCQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18BrCl2F2N3O2S/c1-37-17-8-5-15(6-9-17)13-34-14-22-23(35(27(34)36)25-19(29)3-2-4-20(25)30)12-18(28)26(33-22)38-24-10-7-16(31)11-21(24)32/h2-12H,13-14H2,1H3.

What are the key properties of 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one?

7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one has a molecular weight of 637.33 g/mol, XLogP of 8.86, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7-bromo-1-(2,6-dichlorophenyl)-6-(2,4-difluorophenyl)sulfanyl-3-[(4-methoxyphenyl)methyl]-4H-pyrido[3,2-d]pyrimidin-2-one is sourced from PubChem (CID 59639362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).