methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate

C13H12N2O3 — CID 12045391

IUPACmethyl 2-(phenoxymethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(COc2ccccc2)nc1
InChIInChI=1S/C13H12N2O3/c1-17-13(16)10-7-14-12(15-8-10)9-18-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyNCDLSVJADAQDTM-UHFFFAOYSA-N
MW244.25 g/mol
LogP1.84
Rot. Bonds4

About methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate

methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate (PubChem CID 12045391) has the molecular formula C13H12N2O3 and a molecular weight of 244.25 g/mol. Its IUPAC name is methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(phenoxymethyl)pyrimidine-5-carboxylate
PubChem CID12045391
Molecular FormulaC13H12N2O3
Molecular Weight244.25 g/mol
Exact Mass244.08
IUPAC Namemethyl 2-(phenoxymethyl)pyrimidine-5-carboxylate
SMILESCOC(=O)c1cnc(COc2ccccc2)nc1
InChIInChI=1S/C13H12N2O3/c1-17-13(16)10-7-14-12(15-8-10)9-18-11-5-3-2-4-6-11/h2-8H,9H2,1H3
InChIKeyNCDLSVJADAQDTM-UHFFFAOYSA-N
XLogP1.84
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.25
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate?
The IUPAC name of methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate (CID 12045391) is methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate.
What is the SMILES notation for methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate?
The canonical SMILES for methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate is COC(=O)c1cnc(COc2ccccc2)nc1.
What is the InChIKey of methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate?
The InChIKey is NCDLSVJADAQDTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O3/c1-17-13(16)10-7-14-12(15-8-10)9-18-11-5-3-2-4-6-11/h2-8H,9H2,1H3.
What are the key properties of methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate?
methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate has a molecular weight of 244.25 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(phenoxymethyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 12045391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).