[4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C24H26F6N4O3 — CID 59414981

About [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 59414981) has the molecular formula C24H26F6N4O3 and a molecular weight of 532.49 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

• Compound Name: [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• PubChem CID: 59414981
• Molecular Formula: C24H26F6N4O3
• Molecular Weight: 532.49 g/mol
• Exact Mass: 532.19
• IUPAC Name: [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
• SMILES: Nc1nc2c(c(=O)n1C(CC(F)(F)F)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
• InChI: InChI=1S/C24H26F6N4O3/c25-23(26,27)12-19(14-4-2-1-3-5-14)34-20(35)17-10-11-33(13-18(17)32-21(34)31)22(36)37-16-8-6-15(7-9-16)24(28,29)30/h1-5,15-16,19H,6-13H2,(H2,31,32)
• InChIKey: GQJDWMIRXHYQOG-UHFFFAOYSA-N
• XLogP: 4.98
• TPSA: 90.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	532.49
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 59414981) is [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(CC(F)(F)F)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.

What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

The InChIKey is GQJDWMIRXHYQOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F6N4O3/c25-23(26,27)12-19(14-4-2-1-3-5-14)34-20(35)17-10-11-33(13-18(17)32-21(34)31)22(36)37-16-8-6-15(7-9-16)24(28,29)30/h1-5,15-16,19H,6-13H2,(H2,31,32).

What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?

[4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 532.49 g/mol, XLogP of 4.98, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(trifluoromethyl)cyclohexyl] 2-amino-4-oxo-3-(3,3,3-trifluoro-1-phenylpropyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 59414981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).