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

C20H18N2O4 — CID 1491164

IUPAC[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C20H18N2O4/c1-24-20(25-2)17-12-13-21-18(22-17)14-8-10-16(11-9-14)26-19(23)15-6-4-3-5-7-15/h3-13,20H,1-2H3
InChIKeySNMMUJAMACXUOV-UHFFFAOYSA-N
MW350.37 g/mol
LogP3.65
Rot. Bonds6

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

[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate (PubChem CID 1491164) has the molecular formula C20H18N2O4 and a molecular weight of 350.37 g/mol. Its IUPAC name is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate.

Molecular Properties

Compound Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate
PubChem CID1491164
Molecular FormulaC20H18N2O4
Molecular Weight350.37 g/mol
Exact Mass350.13
IUPAC Name[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate
SMILESCOC(OC)c1ccnc(-c2ccc(OC(=O)c3ccccc3)cc2)n1
InChIInChI=1S/C20H18N2O4/c1-24-20(25-2)17-12-13-21-18(22-17)14-8-10-16(11-9-14)26-19(23)15-6-4-3-5-7-15/h3-13,20H,1-2H3
InChIKeySNMMUJAMACXUOV-UHFFFAOYSA-N
XLogP3.65
TPSA70.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.37
LogP ≤ 53.65
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'}

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Frequently Asked Questions

What is the IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate?
The IUPAC name of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate (CID 1491164) is [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate.
What is the SMILES notation for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate?
The canonical SMILES for [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate is COC(OC)c1ccnc(-c2ccc(OC(=O)c3ccccc3)cc2)n1.
What is the InChIKey of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate?
The InChIKey is SNMMUJAMACXUOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4/c1-24-20(25-2)17-12-13-21-18(22-17)14-8-10-16(11-9-14)26-19(23)15-6-4-3-5-7-15/h3-13,20H,1-2H3.
What are the key properties of [4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate?
[4-[4-(dimethoxymethyl)pyrimidin-2-yl]phenyl] benzoate has a molecular weight of 350.37 g/mol, XLogP of 3.65, 6 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] benzoate is sourced from PubChem (CID 1491164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).