[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate

C15H16N2O4 — CID 1491145

IUPAC[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(C)=O)cc2)n1
InChIInChI=1S/C15H16N2O4/c1-10(18)21-12-6-4-11(5-7-12)14-16-9-8-13(17-14)15(19-2)20-3/h4-9,15H,1-3H3
InChIKeyYHXNVCOXTPKLOB-UHFFFAOYSA-N
MW288.30 g/mol
LogP2.36
Rot. Bonds5

About [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate

[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate (PubChem CID 1491145) has the molecular formula C15H16N2O4 and a molecular weight of 288.30 g/mol. Its IUPAC name is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate
PubChem CID1491145
Molecular FormulaC15H16N2O4
Molecular Weight288.30 g/mol
Exact Mass288.11
IUPAC Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(C)=O)cc2)n1
InChIInChI=1S/C15H16N2O4/c1-10(18)21-12-6-4-11(5-7-12)14-16-9-8-13(17-14)15(19-2)20-3/h4-9,15H,1-3H3
InChIKeyYHXNVCOXTPKLOB-UHFFFAOYSA-N
XLogP2.36
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.30
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate 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 [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate?
The IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate (CID 1491145) is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate.
What is the SMILES notation for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate?
The canonical SMILES for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate is COC(OC)c1ccnc(-c2ccc(OC(C)=O)cc2)n1.
What is the InChIKey of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate?
The InChIKey is YHXNVCOXTPKLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O4/c1-10(18)21-12-6-4-11(5-7-12)14-16-9-8-13(17-14)15(19-2)20-3/h4-9,15H,1-3H3.
What are the key properties of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate?
[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate has a molecular weight of 288.30 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] acetate is sourced from PubChem (CID 1491145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).