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

C16H18ClN3O3 — CID 2730444

IUPAC[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCOCc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H18ClN3O3/c1-10-5-6-11(7-13(10)17)15-18-12(9-22-4)8-14(19-15)23-16(21)20(2)3/h5-8H,9H2,1-4H3
InChIKeyACNUGTQFUSRSFH-UHFFFAOYSA-N
MW335.79 g/mol
LogP3.31
Rot. Bonds4

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

[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate (PubChem CID 2730444) has the molecular formula C16H18ClN3O3 and a molecular weight of 335.79 g/mol. Its IUPAC name is [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
PubChem CID2730444
Molecular FormulaC16H18ClN3O3
Molecular Weight335.79 g/mol
Exact Mass335.10
IUPAC Name[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
SMILESCOCc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1
InChIInChI=1S/C16H18ClN3O3/c1-10-5-6-11(7-13(10)17)15-18-12(9-22-4)8-14(19-15)23-16(21)20(2)3/h5-8H,9H2,1-4H3
InChIKeyACNUGTQFUSRSFH-UHFFFAOYSA-N
XLogP3.31
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.79
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

6-(methoxymethyl)-2-phenyl-4-pyrimidinyl N,N-dimethylcarbamate
CID 2730251
6-methyl-2-(4-methylphenyl)-5-propylpyrimidin-4-yl N,N-dimethylcarbamate
CID 551931
6-(methoxymethyl)-2-phenyl-4-pyrimidinyl N,N-diethylcarbamate
CID 2730254
2-(3-chloro-4-methylphenyl)-6-methyl-4-pyrimidinyl N,N-dimethylcarbamate
CID 2730443
[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)-5-(2-methylprop-2-enyl)pyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730461
[2-[(4-chlorophenoxy)methyl]-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate
CID 2743661
2-{[2-(4-Chlorophenyl)-6-methylpyrimidin-4-YL]oxy}-1-(piperidin-1-YL)ethan-1-one
CID 49662072
N-[(2-chlorophenyl)methyl]-2-{[6-methyl-2-(4-methylphenyl)pyrimidin-4-yl]oxy}acetamide
CID 49662080
N-[2-(4-chlorophenyl)ethyl]-2-methyl-5-[5-(pyrrolidin-1-ylcarbonyl)-1,3,4-oxadiazol-2-yl]thiophene-3-sulfonamide
CID 53037920
[2-(4-chlorophenyl)-6-(trifluoromethyl)pyrimidin-4-yl] N,N-diethylcarbamate
CID 2730025
[2-(3-chloro-4-fluorophenyl)-6-methylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730166
[2-(3-chloro-4-fluorophenyl)-6-methyl-5-prop-2-enylpyrimidin-4-yl] N,N-dimethylcarbamate
CID 2730167

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The IUPAC name of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate (CID 2730444) is [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate.
What is the SMILES notation for [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The canonical SMILES for [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate is COCc1cc(OC(=O)N(C)C)nc(-c2ccc(C)c(Cl)c2)n1.
What is the InChIKey of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
The InChIKey is ACNUGTQFUSRSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClN3O3/c1-10-5-6-11(7-13(10)17)15-18-12(9-22-4)8-14(19-15)23-16(21)20(2)3/h5-8H,9H2,1-4H3.
What are the key properties of [2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate?
[2-(3-chloro-4-methylphenyl)-6-(methoxymethyl)pyrimidin-4-yl] N,N-dimethylcarbamate has a molecular weight of 335.79 g/mol, XLogP of 3.31, 4 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)pyrimidin-4-yl] N,N-dimethylcarbamate is sourced from PubChem (CID 2730444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).