[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

C25H24F4N4O5 — CID 25095187

IUPAC[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
SMILESCCOCC(c1ccccc1)n1c(N)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C25H24F4N4O5/c1-2-36-14-20(15-6-4-3-5-7-15)33-22(34)17-10-11-32(13-19(17)31-23(33)30)24(35)37-21-9-8-16(12-18(21)26)38-25(27,28)29/h3-9,12,20H,2,10-11,13-14H2,1H3,(H2,30,31)
InChIKeyHSKIOJKSLJPFNA-UHFFFAOYSA-N
MW536.48 g/mol
LogP4.05
Rot. Bonds7

About [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

[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 (PubChem CID 25095187) has the molecular formula C25H24F4N4O5 and a molecular weight of 536.48 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID25095187
Molecular FormulaC25H24F4N4O5
Molecular Weight536.48 g/mol
Exact Mass536.17
IUPAC Name[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
SMILESCCOCC(c1ccccc1)n1c(N)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C25H24F4N4O5/c1-2-36-14-20(15-6-4-3-5-7-15)33-22(34)17-10-11-32(13-19(17)31-23(33)30)24(35)37-21-9-8-16(12-18(21)26)38-25(27,28)29/h3-9,12,20H,2,10-11,13-14H2,1H3,(H2,30,31)
InChIKeyHSKIOJKSLJPFNA-UHFFFAOYSA-N
XLogP4.05
TPSA108.91 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.48
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is CCOCC(c1ccccc1)n1c(N)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2.
What is the InChIKey of [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?
The InChIKey is HSKIOJKSLJPFNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24F4N4O5/c1-2-36-14-20(15-6-4-3-5-7-15)33-22(34)17-10-11-32(13-19(17)31-23(33)30)24(35)37-21-9-8-16(12-18(21)26)38-25(27,28)29/h3-9,12,20H,2,10-11,13-14H2,1H3,(H2,30,31).
What are the key properties of [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?
[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 has a molecular weight of 536.48 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [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 is sourced from PubChem (CID 25095187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).