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

C26H26F3N3O5 — CID 25094635

IUPAC[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H26F3N3O5/c1-3-35-16-23(18-7-5-4-6-8-18)32-17(2)30-22-15-31(14-13-21(22)24(32)33)25(34)36-19-9-11-20(12-10-19)37-26(27,28)29/h4-12,23H,3,13-16H2,1-2H3
InChIKeySORGZTXJDXRCLS-UHFFFAOYSA-N
MW517.50 g/mol
LogP4.63
Rot. Bonds7

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

[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25094635) has the molecular formula C26H26F3N3O5 and a molecular weight of 517.50 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-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-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25094635
Molecular FormulaC26H26F3N3O5
Molecular Weight517.50 g/mol
Exact Mass517.18
IUPAC Name[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCCOCC(c1ccccc1)n1c(C)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C26H26F3N3O5/c1-3-35-16-23(18-7-5-4-6-8-18)32-17(2)30-22-15-31(14-13-21(22)24(32)33)25(34)36-19-9-11-20(12-10-19)37-26(27,28)29/h4-12,23H,3,13-16H2,1-2H3
InChIKeySORGZTXJDXRCLS-UHFFFAOYSA-N
XLogP4.63
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.50
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-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-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25094635) is [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-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-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-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is CCOCC(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-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is SORGZTXJDXRCLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26F3N3O5/c1-3-35-16-23(18-7-5-4-6-8-18)32-17(2)30-22-15-31(14-13-21(22)24(32)33)25(34)36-19-9-11-20(12-10-19)37-26(27,28)29/h4-12,23H,3,13-16H2,1-2H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 517.50 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 3-(2-ethoxy-1-phenylethyl)-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25094635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).