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

C26H24F4N4O4 — CID 25095452

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C26H24F4N4O4/c27-19-13-17(38-26(28,29)30)9-10-21(19)37-25(36)33-12-11-18-20(14-33)32-24(31)34(23(18)35)22(16-7-4-8-16)15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,22H,4,7-8,11-12,14H2,(H2,31,32)
InChIKeyXQFDUTCNFIYDOQ-UHFFFAOYSA-N
MW532.49 g/mol
LogP4.81
Rot. Bonds5

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095452) has the molecular formula C26H24F4N4O4 and a molecular weight of 532.49 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.

Molecular Properties

Compound Name[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095452
Molecular FormulaC26H24F4N4O4
Molecular Weight532.49 g/mol
Exact Mass532.17
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C26H24F4N4O4/c27-19-13-17(38-26(28,29)30)9-10-21(19)37-25(36)33-12-11-18-20(14-33)32-24(31)34(23(18)35)22(16-7-4-8-16)15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,22H,4,7-8,11-12,14H2,(H2,31,32)
InChIKeyXQFDUTCNFIYDOQ-UHFFFAOYSA-N
XLogP4.81
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.49
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The IUPAC name of [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) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate.
What is the SMILES notation for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The canonical SMILES for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(c1ccccc1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is XQFDUTCNFIYDOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F4N4O4/c27-19-13-17(38-26(28,29)30)9-10-21(19)37-25(36)33-12-11-18-20(14-33)32-24(31)34(23(18)35)22(16-7-4-8-16)15-5-2-1-3-6-15/h1-3,5-6,9-10,13,16,22H,4,7-8,11-12,14H2,(H2,31,32).
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 532.49 g/mol, XLogP of 4.81, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[cyclobutyl(phenyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).