[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate

C20H24ClN3O3 — CID 2730461

IUPAC[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=C(C)Cc1c(COC)nc(-c2ccc(C)c(Cl)c2)nc1OC(=O)N(C)C
InChIInChI=1S/C20H24ClN3O3/c1-12(2)9-15-17(11-26-6)22-18(14-8-7-13(3)16(21)10-14)23-19(15)27-20(25)24(4)5/h7-8,10H,1,9,11H2,2-6H3
InChIKeyOCVZHYVHTZEGBE-UHFFFAOYSA-N
MW389.88 g/mol
LogP4.43
Rot. Bonds6

About [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate

[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730461) has the molecular formula C20H24ClN3O3 and a molecular weight of 389.88 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730461
Molecular FormulaC20H24ClN3O3
Molecular Weight389.88 g/mol
Exact Mass389.15
IUPAC Name[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESC=C(C)Cc1c(COC)nc(-c2ccc(C)c(Cl)c2)nc1OC(=O)N(C)C
InChIInChI=1S/C20H24ClN3O3/c1-12(2)9-15-17(11-26-6)22-18(14-8-7-13(3)16(21)10-14)23-19(15)27-20(25)24(4)5/h7-8,10H,1,9,11H2,2-6H3
InChIKeyOCVZHYVHTZEGBE-UHFFFAOYSA-N
XLogP4.43
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.88
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730461) is [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate is C=C(C)Cc1c(COC)nc(-c2ccc(C)c(Cl)c2)nc1OC(=O)N(C)C.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is OCVZHYVHTZEGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24ClN3O3/c1-12(2)9-15-17(11-26-6)22-18(14-8-7-13(3)16(21)10-14)23-19(15)27-20(25)24(4)5/h7-8,10H,1,9,11H2,2-6H3.
What are the key properties of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 389.88 g/mol, XLogP of 4.43, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).