formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate

C16H8F3N3O3 — CID 87282985

IUPACformyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate
SMILESO=COC(=O)c1ccc2ncnc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C16H8F3N3O3/c17-16(18,19)10-3-1-2-9(6-10)13-14-11(20-7-21-13)4-5-12(22-14)15(24)25-8-23/h1-8H
InChIKeyCNBSHDYZLQEUIZ-UHFFFAOYSA-N
MW347.25 g/mol
LogP3.02
Rot. Bonds3

About formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate

formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate (PubChem CID 87282985) has the molecular formula C16H8F3N3O3 and a molecular weight of 347.25 g/mol. Its IUPAC name is formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameformyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate
PubChem CID87282985
Molecular FormulaC16H8F3N3O3
Molecular Weight347.25 g/mol
Exact Mass347.05
IUPAC Nameformyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate
SMILESO=COC(=O)c1ccc2ncnc(-c3cccc(C(F)(F)F)c3)c2n1
InChIInChI=1S/C16H8F3N3O3/c17-16(18,19)10-3-1-2-9(6-10)13-14-11(20-7-21-13)4-5-12(22-14)15(24)25-8-23/h1-8H
InChIKeyCNBSHDYZLQEUIZ-UHFFFAOYSA-N
XLogP3.02
TPSA82.04 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.25
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
The IUPAC name of formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate (CID 87282985) is formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate.
What is the SMILES notation for formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
The canonical SMILES for formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate is O=COC(=O)c1ccc2ncnc(-c3cccc(C(F)(F)F)c3)c2n1.
What is the InChIKey of formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
The InChIKey is CNBSHDYZLQEUIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H8F3N3O3/c17-16(18,19)10-3-1-2-9(6-10)13-14-11(20-7-21-13)4-5-12(22-14)15(24)25-8-23/h1-8H.
What are the key properties of formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate?
formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate has a molecular weight of 347.25 g/mol, XLogP of 3.02, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formyl 4-[3-(trifluoromethyl)phenyl]pyrido[3,2-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 87282985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).