6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde

C14H11F3N2O3 — CID 178136591

IUPAC6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde
SMILESO=Cc1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)9-19-12(7-20)18-6-11(13(19)21)22-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyGOBRYFOUAKFFQS-UHFFFAOYSA-N
MW312.25 g/mol
LogP2.20
Rot. Bonds5

About 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde

6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde (PubChem CID 178136591) has the molecular formula C14H11F3N2O3 and a molecular weight of 312.25 g/mol. Its IUPAC name is 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde.

Molecular Properties

Compound Name6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde
PubChem CID178136591
Molecular FormulaC14H11F3N2O3
Molecular Weight312.25 g/mol
Exact Mass312.07
IUPAC Name6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde
SMILESO=Cc1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F
InChIInChI=1S/C14H11F3N2O3/c15-14(16,17)9-19-12(7-20)18-6-11(13(19)21)22-8-10-4-2-1-3-5-10/h1-7H,8-9H2
InChIKeyGOBRYFOUAKFFQS-UHFFFAOYSA-N
XLogP2.20
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.25
LogP ≤ 52.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde?
The IUPAC name of 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde (CID 178136591) is 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde.
What is the SMILES notation for 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde?
The canonical SMILES for 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde is O=Cc1ncc(OCc2ccccc2)c(=O)n1CC(F)(F)F.
What is the InChIKey of 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde?
The InChIKey is GOBRYFOUAKFFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11F3N2O3/c15-14(16,17)9-19-12(7-20)18-6-11(13(19)21)22-8-10-4-2-1-3-5-10/h1-7H,8-9H2.
What are the key properties of 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde?
6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde has a molecular weight of 312.25 g/mol, XLogP of 2.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-oxo-5-phenylmethoxy-1-(2,2,2-trifluoroethyl)pyrimidine-2-carbaldehyde is sourced from PubChem (CID 178136591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).