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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one

C35H34Cl2F4N10O3S — CID 159233131

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-piperidin-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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (PubChem CID 159233131) has the molecular formula C35H34Cl2F4N10O3S and a molecular weight of 821.69 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-piperidin-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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one
• PubChem CID: 159233131
• Molecular Formula: C35H34Cl2F4N10O3S
• Molecular Weight: 821.69 g/mol
• Exact Mass: 820.18
• 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-piperidin-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(N4CCCCC4)CC3)nc2N1c1c(F)cccc1F
• InChI: InChI=1S/C22H25ClF2N6O.C13H9ClF2N4O2S/c23-19-15-13-26-22(32)31(18-16(24)5-4-6-17(18)25)20(15)28-21(27-19)30-11-7-14(8-12-30)29-9-2-1-3-10-29;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/h4-6,14H,1-3,7-13H2,(H,26,32);2-4H,5H2,1H3,(H,17,21)
• InChIKey: KTDLMONXPBJIPJ-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 139.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	821.69
LogP ≤ 5	6.73
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-piperidin-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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one (CID 159233131) 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-piperidin-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-piperidin-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-piperidin-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(N4CCCCC4)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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one?

The InChIKey is KTDLMONXPBJIPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25ClF2N6O.C13H9ClF2N4O2S/c23-19-15-13-26-22(32)31(18-16(24)5-4-6-17(18)25)20(15)28-21(27-19)30-11-7-14(8-12-30)29-9-2-1-3-10-29;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/h4-6,14H,1-3,7-13H2,(H,26,32);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-piperidin-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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one has a molecular weight of 821.69 g/mol, XLogP of 6.73, 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-piperidin-1-ylpiperidin-1-yl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one is sourced from PubChem (CID 159233131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).