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

C24H26F4N4O4 — CID 25095185

IUPAC[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(C1CCC1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C24H26F4N4O4/c25-17-11-15(36-24(26,27)28)7-8-19(17)35-23(34)31-10-9-16-18(12-31)30-22(29)32(21(16)33)20(13-3-1-4-13)14-5-2-6-14/h7-8,11,13-14,20H,1-6,9-10,12H2,(H2,29,30)
InChIKeyYXCBKJUEPBCWJK-UHFFFAOYSA-N
MW510.49 g/mol
LogP4.56
Rot. Bonds5

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

[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (PubChem CID 25095185) has the molecular formula C24H26F4N4O4 and a molecular weight of 510.49 g/mol. Its IUPAC name is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)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-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
PubChem CID25095185
Molecular FormulaC24H26F4N4O4
Molecular Weight510.49 g/mol
Exact Mass510.19
IUPAC Name[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
SMILESNc1nc2c(c(=O)n1C(C1CCC1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C24H26F4N4O4/c25-17-11-15(36-24(26,27)28)7-8-19(17)35-23(34)31-10-9-16-18(12-31)30-22(29)32(21(16)33)20(13-3-1-4-13)14-5-2-6-14/h7-8,11,13-14,20H,1-6,9-10,12H2,(H2,29,30)
InChIKeyYXCBKJUEPBCWJK-UHFFFAOYSA-N
XLogP4.56
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.49
LogP ≤ 54.56
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-[di(cyclobutyl)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-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate (CID 25095185) is [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)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-[di(cyclobutyl)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-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is Nc1nc2c(c(=O)n1C(C1CCC1)C1CCC1)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.
What is the InChIKey of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YXCBKJUEPBCWJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F4N4O4/c25-17-11-15(36-24(26,27)28)7-8-19(17)35-23(34)31-10-9-16-18(12-31)30-22(29)32(21(16)33)20(13-3-1-4-13)14-5-2-6-14/h7-8,11,13-14,20H,1-6,9-10,12H2,(H2,29,30).
What are the key properties of [2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
[2-fluoro-4-(trifluoromethoxy)phenyl] 2-amino-3-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate has a molecular weight of 510.49 g/mol, XLogP of 4.56, 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-[di(cyclobutyl)methyl]-4-oxo-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).