4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C34H32Cl2F4N10O3S — CID 161370111

About 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 161370111) has the molecular formula C34H32Cl2F4N10O3S and a molecular weight of 807.66 g/mol. Its IUPAC name is 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

Molecular Properties

• Compound Name: 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 161370111
• Molecular Formula: C34H32Cl2F4N10O3S
• Molecular Weight: 807.66 g/mol
• Exact Mass: 806.17
• IUPAC Name: 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• SMILES: CS(=O)c1nc(Cl)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.O=C1NCc2c(Cl)nc(N3CCC(N4CCCC4)CC3)nc2N1c1c(F)cccc1F
• InChI: InChI=1S/C21H23ClF2N6O.C13H9ClF2N4O2S/c22-18-14-12-25-21(31)30(17-15(23)4-3-5-16(17)24)19(14)27-20(26-18)29-10-6-13(7-11-29)28-8-1-2-9-28;1-23(22)12-18-10(14)6-5-17-13(21)20(11(6)19-12)9-7(15)3-2-4-8(9)16/h3-5,13H,1-2,6-12H2,(H,25,31);2-4H,5H2,1H3,(H,17,21)
• InChIKey: VQIRYDWBWIVDCI-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 139.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	807.66
LogP ≤ 5	6.34
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The IUPAC name of 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 161370111) is 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one.

What is the SMILES notation for 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The canonical SMILES for 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is CS(=O)c1nc(Cl)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.O=C1NCc2c(Cl)nc(N3CCC(N4CCCC4)CC3)nc2N1c1c(F)cccc1F.

What is the InChIKey of 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is VQIRYDWBWIVDCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF2N6O.C13H9ClF2N4O2S/c22-18-14-12-25-21(31)30(17-15(23)4-3-5-16(17)24)19(14)27-20(26-18)29-10-6-13(7-11-29)28-8-1-2-9-28;1-23(22)12-18-10(14)6-5-17-13(21)20(11(6)19-12)9-7(15)3-2-4-8(9)16/h3-5,13H,1-2,6-12H2,(H,25,31);2-4H,5H2,1H3,(H,17,21).

What are the key properties of 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 807.66 g/mol, XLogP of 6.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-8-(2,6-difluorophenyl)-2-methylsulfinyl-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;4-chloro-8-(2,6-difluorophenyl)-2-(4-pyrrolidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 161370111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).