[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

C26H24F3N3O6 — CID 25094631

IUPAC[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H24F3N3O6/c1-3-36-24(34)22(17-7-5-4-6-8-17)32-16(2)30-21-15-31(14-13-20(21)23(32)33)25(35)37-18-9-11-19(12-10-18)38-26(27,28)29/h4-12,22H,3,13-15H2,1-2H3
InChIKeyQLPFVNVIFVMFPZ-UHFFFAOYSA-N
MW531.49 g/mol
LogP4.16
Rot. Bonds6

About [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate

[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094631) has the molecular formula C26H24F3N3O6 and a molecular weight of 531.49 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25094631
Molecular FormulaC26H24F3N3O6
Molecular Weight531.49 g/mol
Exact Mass531.16
IUPAC Name[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOC(=O)C(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H24F3N3O6/c1-3-36-24(34)22(17-7-5-4-6-8-17)32-16(2)30-21-15-31(14-13-20(21)23(32)33)25(35)37-18-9-11-19(12-10-18)38-26(27,28)29/h4-12,22H,3,13-15H2,1-2H3
InChIKeyQLPFVNVIFVMFPZ-UHFFFAOYSA-N
XLogP4.16
TPSA99.96 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.49
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-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-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094631) is [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCOC(=O)C(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is QLPFVNVIFVMFPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3N3O6/c1-3-36-24(34)22(17-7-5-4-6-8-17)32-16(2)30-21-15-31(14-13-20(21)23(32)33)25(35)37-18-9-11-19(12-10-18)38-26(27,28)29/h4-12,22H,3,13-15H2,1-2H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 531.49 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-2-oxo-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).