3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid

C29H23F3N6O4 — CID 11192446

About 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid

3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid (PubChem CID 11192446) has the molecular formula C29H23F3N6O4 and a molecular weight of 576.54 g/mol. Its IUPAC name is 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid.

Molecular Properties

• Compound Name: 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid
• PubChem CID: 11192446
• Molecular Formula: C29H23F3N6O4
• Molecular Weight: 576.54 g/mol
• Exact Mass: 576.17
• IUPAC Name: 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(C(=O)O)c3)nc2N(C)C1=O
• InChI: InChI=1S/C29H23F3N6O4/c1-16-9-10-22(34-25(39)17-5-3-7-20(11-17)29(30,31)32)13-23(16)38-15-19-14-33-27(36-24(19)37(2)28(38)42)35-21-8-4-6-18(12-21)26(40)41/h3-14H,15H2,1-2H3,(H,34,39)(H,40,41)(H,33,35,36)
• InChIKey: ABPWNXOGCSYSOP-UHFFFAOYSA-N
• XLogP: 6.07
• TPSA: 127.76 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.54
LogP ≤ 5	6.07
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid?

The IUPAC name of 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid (CID 11192446) is 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid.

What is the SMILES notation for 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid?

The canonical SMILES for 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid is Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(C(=O)O)c3)nc2N(C)C1=O.

What is the InChIKey of 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid?

The InChIKey is ABPWNXOGCSYSOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23F3N6O4/c1-16-9-10-22(34-25(39)17-5-3-7-20(11-17)29(30,31)32)13-23(16)38-15-19-14-33-27(36-24(19)37(2)28(38)42)35-21-8-4-6-18(12-21)26(40)41/h3-14H,15H2,1-2H3,(H,34,39)(H,40,41)(H,33,35,36).

What are the key properties of 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid?

3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid has a molecular weight of 576.54 g/mol, XLogP of 6.07, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[1-methyl-3-[2-methyl-5-[[3-(trifluoromethyl)benzoyl]amino]phenyl]-2-oxo-4H-pyrimido[4,5-d]pyrimidin-7-yl]amino]benzoic acid is sourced from PubChem (CID 11192446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).