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

C28H24F2N4O4 — CID 25095186

IUPAC[4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C28H24F2N4O4/c29-26(30)37-20-11-13-21(14-12-20)38-28(36)33-16-15-22-23(17-33)32-27(31)34(25(22)35)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,24,26H,15-17H2,(H2,31,32)
InChIKeyGSQZVEJSWPEOLP-UHFFFAOYSA-N
MW518.52 g/mol
LogP4.62
Rot. Bonds6

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

[4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095186) has the molecular formula C28H24F2N4O4 and a molecular weight of 518.52 g/mol. Its IUPAC name is [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095186
Molecular FormulaC28H24F2N4O4
Molecular Weight518.52 g/mol
Exact Mass518.18
IUPAC Name[4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)F)cc1)C2
InChIInChI=1S/C28H24F2N4O4/c29-26(30)37-20-11-13-21(14-12-20)38-28(36)33-16-15-22-23(17-33)32-27(31)34(25(22)35)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,24,26H,15-17H2,(H2,31,32)
InChIKeyGSQZVEJSWPEOLP-UHFFFAOYSA-N
XLogP4.62
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.52
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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-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
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095185
[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
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095452
[2-fluoro-4-(trifluoromethoxy)phenyl] 3-[cyclobutyl-(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 25095456

Frequently Asked Questions

What is the IUPAC name of [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095186) is [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)c1ccccc1)CCN(C(=O)Oc1ccc(OC(F)F)cc1)C2.
What is the InChIKey of [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is GSQZVEJSWPEOLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F2N4O4/c29-26(30)37-20-11-13-21(14-12-20)38-28(36)33-16-15-22-23(17-33)32-27(31)34(25(22)35)24(18-7-3-1-4-8-18)19-9-5-2-6-10-19/h1-14,24,26H,15-17H2,(H2,31,32).
What are the key properties of [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 518.52 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(difluoromethoxy)phenyl] 2-amino-3-benzhydryl-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).