methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate

C14H13ClN2O2 — CID 117225358

IUPACmethyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(-c2cccc(C)c2)nc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-9-4-3-5-10(6-9)14-16-8-11(13(15)17-14)7-12(18)19-2/h3-6,8H,7H2,1-2H3
InChIKeyZICDNGQSQGWLMO-UHFFFAOYSA-N
MW276.72 g/mol
LogP2.82
Rot. Bonds3

About methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate

methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate (PubChem CID 117225358) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate
PubChem CID117225358
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Namemethyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate
SMILESCOC(=O)Cc1cnc(-c2cccc(C)c2)nc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-9-4-3-5-10(6-9)14-16-8-11(13(15)17-14)7-12(18)19-2/h3-6,8H,7H2,1-2H3
InChIKeyZICDNGQSQGWLMO-UHFFFAOYSA-N
XLogP2.82
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 52.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-[4-chloro-2-(3-hydroxyphenyl)pyrimidin-5-yl]acetate
CID 117225365
methyl 3-(4-chloro-2-phenylpyrimidin-5-yl)propanoate
CID 117225425
[4-methoxy-2-(3-methylphenyl)pyrimidin-5-yl]methanamine
CID 83893690
methyl 2-[4-(3-methylphenyl)phenyl]acetate
CID 75488309
5-methoxy-2-(3-methylphenyl)pyrimidine
CID 91581567
methyl 2-(2-chloro-5-methylphenyl)acetate
CID 86187737
methyl 2-[4-chloro-2-(2-methylpropyl)pyrimidin-5-yl]acetate
CID 117225349
methyl 4-chloro-2-(3-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169042
methyl 4-chloro-2-(3-methylphenyl)-1,3-thiazole-5-carboxylate
CID 79073840
4,6-dichloro-5-ethyl-2-(3-methylphenyl)pyrimidine
CID 63612987
4,6-dichloro-5-iodo-2-(3-methylphenyl)pyrimidine
CID 66316828
2-[4-chloro-2-(4-chlorophenyl)pyrimidin-5-yl]acetic acid
CID 117225382

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate?
The IUPAC name of methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate (CID 117225358) is methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate.
What is the SMILES notation for methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate?
The canonical SMILES for methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate is COC(=O)Cc1cnc(-c2cccc(C)c2)nc1Cl.
What is the InChIKey of methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate?
The InChIKey is ZICDNGQSQGWLMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-9-4-3-5-10(6-9)14-16-8-11(13(15)17-14)7-12(18)19-2/h3-6,8H,7H2,1-2H3.
What are the key properties of methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate?
methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate has a molecular weight of 276.72 g/mol, XLogP of 2.82, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-chloro-2-(3-methylphenyl)pyrimidin-5-yl]acetate is sourced from PubChem (CID 117225358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).