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

C29H24F3N3O4 — CID 25096962

IUPAC[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C29H24F3N3O4/c1-19-33-25-18-34(28(37)38-22-12-14-23(15-13-22)39-29(30,31)32)17-16-24(25)27(36)35(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3
InChIKeyXMPPCZIBZVIPKR-UHFFFAOYSA-N
MW535.52 g/mol
LogP5.65
Rot. Bonds5

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

[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25096962) has the molecular formula C29H24F3N3O4 and a molecular weight of 535.52 g/mol. Its IUPAC name is [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25096962
Molecular FormulaC29H24F3N3O4
Molecular Weight535.52 g/mol
Exact Mass535.17
IUPAC Name[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESCc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2
InChIInChI=1S/C29H24F3N3O4/c1-19-33-25-18-34(28(37)38-22-12-14-23(15-13-22)39-29(30,31)32)17-16-24(25)27(36)35(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3
InChIKeyXMPPCZIBZVIPKR-UHFFFAOYSA-N
XLogP5.65
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.52
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094358
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094359
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl-(4-fluorophenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094361
[4-(trifluoromethoxy)phenyl] 2-methyl-4-oxo-3-(2-oxo-1-phenyl-2-propan-2-yloxyethyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094362
[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
[4-(trifluoromethoxy)phenyl] 2-amino-3-[(4-fluorophenyl)-phenylmethyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094632
[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
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-[1-phenyl-2-(2,2,2-trifluoroethoxy)ethyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25094912
[4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095186
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(2-ethoxy-1-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095187
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-(1-cyclobutyl-2-phenylethyl)-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095188
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-4-oxo-3-(1-phenylhex-5-enyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095189

Frequently Asked Questions

What is the IUPAC name of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25096962) is [4-(trifluoromethoxy)phenyl] 3-benzhydryl-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-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Cc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1)C2.
What is the InChIKey of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is XMPPCZIBZVIPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24F3N3O4/c1-19-33-25-18-34(28(37)38-22-12-14-23(15-13-22)39-29(30,31)32)17-16-24(25)27(36)35(19)26(20-8-4-2-5-9-20)21-10-6-3-7-11-21/h2-15,26H,16-18H2,1H3.
What are the key properties of [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 535.52 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(trifluoromethoxy)phenyl] 3-benzhydryl-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25096962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).