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

C26H31F3N4O3 — CID 25096225

IUPAC[4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(CC1CC1)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)18-8-10-19(11-9-18)36-25(35)32-13-12-20-21(15-32)31-24(30)33(23(20)34)22(14-16-6-7-16)17-4-2-1-3-5-17/h1-5,16,18-19,22H,6-15H2,(H2,30,31)
InChIKeyLXQLJFLKRLWSIX-UHFFFAOYSA-N
MW504.55 g/mol
LogP4.83
Rot. Bonds5

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

[4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096225) has the molecular formula C26H31F3N4O3 and a molecular weight of 504.55 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096225
Molecular FormulaC26H31F3N4O3
Molecular Weight504.55 g/mol
Exact Mass504.23
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(CC1CC1)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C26H31F3N4O3/c27-26(28,29)18-8-10-19(11-9-18)36-25(35)32-13-12-20-21(15-32)31-24(30)33(23(20)34)22(14-16-6-7-16)17-4-2-1-3-5-17/h1-5,16,18-19,22H,6-15H2,(H2,30,31)
InChIKeyLXQLJFLKRLWSIX-UHFFFAOYSA-N
XLogP4.83
TPSA90.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.55
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096225) is [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(CC1CC1)c1ccccc1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is LXQLJFLKRLWSIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31F3N4O3/c27-26(28,29)18-8-10-19(11-9-18)36-25(35)32-13-12-20-21(15-32)31-24(30)33(23(20)34)22(14-16-6-7-16)17-4-2-1-3-5-17/h1-5,16,18-19,22H,6-15H2,(H2,30,31).
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 2-amino-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 504.55 g/mol, XLogP of 4.83, 5 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-3-(2-cyclopropyl-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).