4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

C46H53ClF4N12O4 — CID 157180066

About 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid

4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 157180066) has the molecular formula C46H53ClF4N12O4 and a molecular weight of 949.45 g/mol. Its IUPAC name is 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• PubChem CID: 157180066
• Molecular Formula: C46H53ClF4N12O4
• Molecular Weight: 949.45 g/mol
• Exact Mass: 948.39
• IUPAC Name: 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• SMILES: CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.CCN(CC)CCCNc1nc(Cl)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
• InChI: InChI=1S/C27H30F2N6O3.C19H23ClF2N6O/c1-4-34(5-2)13-7-12-30-26-32-22(18-14-17(25(36)37)11-10-16(18)3)19-15-31-27(38)35(24(19)33-26)23-20(28)8-6-9-21(23)29;1-3-27(4-2)10-6-9-23-18-25-16(20)12-11-24-19(29)28(17(12)26-18)15-13(21)7-5-8-14(15)22/h6,8-11,14H,4-5,7,12-13,15H2,1-3H3,(H,31,38)(H,36,37)(H,30,32,33);5,7-8H,3-4,6,9-11H2,1-2H3,(H,24,29)(H,23,25,26)
• InChIKey: AOLVGNMDLBFEOC-UHFFFAOYSA-N
• XLogP: 8.85
• TPSA: 184.08 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 18
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	949.45
LogP ≤ 5	8.85
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

The IUPAC name of 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 157180066) is 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

What is the SMILES notation for 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

The canonical SMILES for 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is CCN(CC)CCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.CCN(CC)CCCNc1nc(Cl)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.

What is the InChIKey of 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

The InChIKey is AOLVGNMDLBFEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30F2N6O3.C19H23ClF2N6O/c1-4-34(5-2)13-7-12-30-26-32-22(18-14-17(25(36)37)11-10-16(18)3)19-15-31-27(38)35(24(19)33-26)23-20(28)8-6-9-21(23)29;1-3-27(4-2)10-6-9-23-18-25-16(20)12-11-24-19(29)28(17(12)26-18)15-13(21)7-5-8-14(15)22/h6,8-11,14H,4-5,7,12-13,15H2,1-3H3,(H,31,38)(H,36,37)(H,30,32,33);5,7-8H,3-4,6,9-11H2,1-2H3,(H,24,29)(H,23,25,26).

What are the key properties of 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid?

4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 949.45 g/mol, XLogP of 8.85, 18 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-5,6-dihydropyrimido[4,5-d]pyrimidin-7-one;3-[2-[3-(diethylamino)propylamino]-8-(2,6-difluorophenyl)-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 157180066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).