3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid

C24H23F3N6O3 — CID 59208014

About 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid (PubChem CID 59208014) has the molecular formula C24H23F3N6O3 and a molecular weight of 500.48 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid
• PubChem CID: 59208014
• Molecular Formula: C24H23F3N6O3
• Molecular Weight: 500.48 g/mol
• Exact Mass: 500.18
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid
• SMILES: Cc1c(F)cc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F
• InChI: InChI=1S/C24H23F3N6O3/c1-12-14(9-13(22(34)35)10-18(12)27)19-15-11-29-24(36)33(20-16(25)5-4-6-17(20)26)21(15)31-23(30-19)28-7-8-32(2)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,29,36)(H,34,35)(H,28,30,31)
• InChIKey: SVQOVUCDVWICQD-UHFFFAOYSA-N
• XLogP: 3.90
• TPSA: 110.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.48
LogP ≤ 5	3.90
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid?

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid (CID 59208014) is 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid.

What is the SMILES notation for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid?

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid is Cc1c(F)cc(C(=O)O)cc1-c1nc(NCCN(C)C)nc2c1CNC(=O)N2c1c(F)cccc1F.

What is the InChIKey of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid?

The InChIKey is SVQOVUCDVWICQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3N6O3/c1-12-14(9-13(22(34)35)10-18(12)27)19-15-11-29-24(36)33(20-16(25)5-4-6-17(20)26)21(15)31-23(30-19)28-7-8-32(2)3/h4-6,9-10H,7-8,11H2,1-3H3,(H,29,36)(H,34,35)(H,28,30,31).

What are the key properties of 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid?

3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid has a molecular weight of 500.48 g/mol, XLogP of 3.90, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(dimethylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-5-fluoro-4-methylbenzoic acid is sourced from PubChem (CID 59208014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).