[4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C27H32F3N3O3 — CID 25095454

IUPAC[4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C27H32F3N3O3/c1-17-31-23-16-32(26(35)36-21-12-10-20(11-13-21)27(28,29)30)15-14-22(23)25(34)33(17)24(19-8-5-9-19)18-6-3-2-4-7-18/h2-4,6-7,19-21,24H,5,8-16H2,1H3
InChIKeyHBBIGIZVNRONLO-UHFFFAOYSA-N
MW503.57 g/mol
LogP5.56
Rot. Bonds4

About [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095454) has the molecular formula C27H32F3N3O3 and a molecular weight of 503.57 g/mol. Its IUPAC name is [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095454
Molecular FormulaC27H32F3N3O3
Molecular Weight503.57 g/mol
Exact Mass503.24
IUPAC Name[4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2
InChIInChI=1S/C27H32F3N3O3/c1-17-31-23-16-32(26(35)36-21-12-10-20(11-13-21)27(28,29)30)15-14-22(23)25(34)33(17)24(19-8-5-9-19)18-6-3-2-4-7-18/h2-4,6-7,19-21,24H,5,8-16H2,1H3
InChIKeyHBBIGIZVNRONLO-UHFFFAOYSA-N
XLogP5.56
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.57
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095454) is [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)OC1CCC(C(F)(F)F)CC1)C2.
What is the InChIKey of [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is HBBIGIZVNRONLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32F3N3O3/c1-17-31-23-16-32(26(35)36-21-12-10-20(11-13-21)27(28,29)30)15-14-22(23)25(34)33(17)24(19-8-5-9-19)18-6-3-2-4-7-18/h2-4,6-7,19-21,24H,5,8-16H2,1H3.
What are the key properties of [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 503.57 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethyl)cyclohexyl] 3-[cyclobutyl(phenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).