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

C27H25F3N8O2 — CID 44576263

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

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide (PubChem CID 44576263) has the molecular formula C27H25F3N8O2 and a molecular weight of 550.55 g/mol. Its IUPAC name is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide.

Molecular Properties

• Compound Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide
• PubChem CID: 44576263
• Molecular Formula: C27H25F3N8O2
• Molecular Weight: 550.55 g/mol
• Exact Mass: 550.21
• IUPAC Name: 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide
• SMILES: CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc1C)C2
• InChI: InChI=1S/C27H25F3N8O2/c1-15-5-6-20(10-22(15)38-13-18-11-32-25(31-3)35-23(18)36(4)26(38)40)34-24(39)17-7-19(27(28,29)30)9-21(8-17)37-12-16(2)33-14-37/h5-12,14H,13H2,1-4H3,(H,34,39)(H,31,32,35)
• InChIKey: ARPODLIKPAMHSH-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 108.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.55
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide (CID 44576263) is 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide.

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

The canonical SMILES for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide is CNc1ncc2c(n1)N(C)C(=O)N(c1cc(NC(=O)c3cc(-n4cnc(C)c4)cc(C(F)(F)F)c3)ccc1C)C2.

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

The InChIKey is ARPODLIKPAMHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N8O2/c1-15-5-6-20(10-22(15)38-13-18-11-32-25(31-3)35-23(18)36(4)26(38)40)34-24(39)17-7-19(27(28,29)30)9-21(8-17)37-12-16(2)33-14-37/h5-12,14H,13H2,1-4H3,(H,34,39)(H,31,32,35).

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

3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide has a molecular weight of 550.55 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-methylimidazol-1-yl)-N-[4-methyl-3-[1-methyl-7-(methylamino)-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]phenyl]-5-(trifluoromethyl)benzamide is sourced from PubChem (CID 44576263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).