[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

C27H26F4N4O4 — CID 25095189

IUPAC[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
SMILESC=CCCCC(c1ccccc1)n1c(N)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C27H26F4N4O4/c1-2-3-5-10-22(17-8-6-4-7-9-17)35-24(36)19-13-14-34(16-21(19)33-25(35)32)26(37)38-23-12-11-18(15-20(23)28)39-27(29,30)31/h2,4,6-9,11-12,15,22H,1,3,5,10,13-14,16H2,(H2,32,33)
InChIKeyYATXHHLTHSFJEK-UHFFFAOYSA-N
MW546.52 g/mol
LogP5.37
Rot. Bonds8

About [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

[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 (PubChem CID 25095189) has the molecular formula C27H26F4N4O4 and a molecular weight of 546.52 g/mol. Its IUPAC name is [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.

Molecular Properties

Compound Name[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
PubChem CID25095189
Molecular FormulaC27H26F4N4O4
Molecular Weight546.52 g/mol
Exact Mass546.19
IUPAC Name[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
SMILESC=CCCCC(c1ccccc1)n1c(N)nc2c(c1=O)CCN(C(=O)Oc1ccc(OC(F)(F)F)cc1F)C2
InChIInChI=1S/C27H26F4N4O4/c1-2-3-5-10-22(17-8-6-4-7-9-17)35-24(36)19-13-14-34(16-21(19)33-25(35)32)26(37)38-23-12-11-18(15-20(23)28)39-27(29,30)31/h2,4,6-9,11-12,15,22H,1,3,5,10,13-14,16H2,(H2,32,33)
InChIKeyYATXHHLTHSFJEK-UHFFFAOYSA-N
XLogP5.37
TPSA99.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.52
LogP ≤ 55.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze [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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [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?
The IUPAC name of [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) is [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.
What is the SMILES notation for [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?
The canonical SMILES for [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 is C=CCCCC(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-4-oxo-3-(1-phenylhex-5-enyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate?
The InChIKey is YATXHHLTHSFJEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F4N4O4/c1-2-3-5-10-22(17-8-6-4-7-9-17)35-24(36)19-13-14-34(16-21(19)33-25(35)32)26(37)38-23-12-11-18(15-20(23)28)39-27(29,30)31/h2,4,6-9,11-12,15,22H,1,3,5,10,13-14,16H2,(H2,32,33).
What are the key properties of [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?
[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 has a molecular weight of 546.52 g/mol, XLogP of 5.37, 8 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-4-oxo-3-(1-phenylhex-5-enyl)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate is sourced from PubChem (CID 25095189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).