N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

C28H24F3N7O2 — CID 11444179

About N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (PubChem CID 11444179) has the molecular formula C28H24F3N7O2 and a molecular weight of 547.54 g/mol. Its IUPAC name is N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• PubChem CID: 11444179
• Molecular Formula: C28H24F3N7O2
• Molecular Weight: 547.54 g/mol
• Exact Mass: 547.19
• IUPAC Name: N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide
• SMILES: Cc1ccc(NC(=O)c2cccc(C(F)(F)F)c2)cc1N1Cc2cnc(Nc3cccc(N)c3)nc2N(C)C1=O
• InChI: InChI=1S/C28H24F3N7O2/c1-16-9-10-22(34-25(39)17-5-3-6-19(11-17)28(29,30)31)13-23(16)38-15-18-14-33-26(36-24(18)37(2)27(38)40)35-21-8-4-7-20(32)12-21/h3-14H,15,32H2,1-2H3,(H,34,39)(H,33,35,36)
• InChIKey: VJHRDIOLHRISAY-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.54
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The IUPAC name of N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide (CID 11444179) is N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide.

What is the SMILES notation for N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

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

What is the InChIKey of N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

The InChIKey is VJHRDIOLHRISAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N7O2/c1-16-9-10-22(34-25(39)17-5-3-6-19(11-17)28(29,30)31)13-23(16)38-15-18-14-33-26(36-24(18)37(2)27(38)40)35-21-8-4-7-20(32)12-21/h3-14H,15,32H2,1-2H3,(H,34,39)(H,33,35,36).

What are the key properties of N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide?

N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide has a molecular weight of 547.54 g/mol, XLogP of 5.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[7-(3-aminoanilino)-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide is sourced from PubChem (CID 11444179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).