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

C23H22F2N6O3 — CID 143302522

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

3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (PubChem CID 143302522) has the molecular formula C23H22F2N6O3 and a molecular weight of 468.46 g/mol. Its IUPAC name is 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

Molecular Properties

• Compound Name: 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• PubChem CID: 143302522
• Molecular Formula: C23H22F2N6O3
• Molecular Weight: 468.46 g/mol
• Exact Mass: 468.17
• IUPAC Name: 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid
• SMILES: CNCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2
• InChI: InChI=1S/C23H22F2N6O3/c1-12-6-7-13(21(32)33)10-14(12)18-15-11-28-23(34)31(19-16(24)4-3-5-17(19)25)20(15)30-22(29-18)27-9-8-26-2/h3-7,10,26H,8-9,11H2,1-2H3,(H,28,34)(H,32,33)(H,27,29,30)
• InChIKey: BNLYOLARVCIWHQ-UHFFFAOYSA-N
• XLogP: 3.42
• TPSA: 119.48 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.46
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid (CID 143302522) is 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid.

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

The canonical SMILES for 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is CNCCNc1nc(-c2cc(C(=O)O)ccc2C)c2c(n1)N(c1c(F)cccc1F)C(=O)NC2.

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

The InChIKey is BNLYOLARVCIWHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22F2N6O3/c1-12-6-7-13(21(32)33)10-14(12)18-15-11-28-23(34)31(19-16(24)4-3-5-17(19)25)20(15)30-22(29-18)27-9-8-26-2/h3-7,10,26H,8-9,11H2,1-2H3,(H,28,34)(H,32,33)(H,27,29,30).

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

3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid has a molecular weight of 468.46 g/mol, XLogP of 3.42, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-(2,6-difluorophenyl)-2-[2-(methylamino)ethylamino]-7-oxo-5,6-dihydropyrimido[4,5-d]pyrimidin-4-yl]-4-methylbenzoic acid is sourced from PubChem (CID 143302522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).