methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate

C13H11ClN2O2 — CID 67218962

IUPACmethyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)c(Cl)c2)ncn1
InChIInChI=1S/C13H11ClN2O2/c1-8-3-4-9(5-10(8)14)11-6-12(13(17)18-2)16-7-15-11/h3-7H,1-2H3
InChIKeyVILJUHIEKNITDI-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.89
Rot. Bonds2

About methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate

methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate (PubChem CID 67218962) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
PubChem CID67218962
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Namemethyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)c(Cl)c2)ncn1
InChIInChI=1S/C13H11ClN2O2/c1-8-3-4-9(5-10(8)14)11-6-12(13(17)18-2)16-7-15-11/h3-7H,1-2H3
InChIKeyVILJUHIEKNITDI-UHFFFAOYSA-N
XLogP2.89
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6-(2-methylphenyl)pyrimidine-4-carboxylate
CID 122239270
N-[6-(3-chloro-4-methylphenyl)pyrimidin-4-yl]prop-2-enamide
CID 146081623
methyl 2-[[6-(3,4-dichlorophenyl)pyrimidine-4-carbonyl]amino]acetate
CID 71282712
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943
methyl 6-(8-chloro-3,4-dihydro-2H-chromen-6-yl)pyrimidine-4-carboxylate
CID 71282677
6-[3-chloro-4-(hydroxymethyl)phenyl]pyrimidine-4-carboxylic acid
CID 162772506
6-(3,4-dichlorophenyl)-N-(6-methyl-3-pyridinyl)pyrimidine-4-carboxamide
CID 67218380
6-[3-chloro-4-[(dimethylamino)methyl]phenyl]pyrimidine-4-carboxylic acid
CID 71282739
[6-(3,4-dichlorophenyl)pyrimidin-4-yl]-pyrrolidin-1-ylmethanone
CID 123984314
6-(3-chloro-4-propan-2-ylphenyl)pyrimidine-4-carboxylic acid;pyrimidine-4-carboxylic acid;hydrochloride
CID 159383069
6-[4-chloro-3-(2-methylpropoxy)phenyl]pyrimidine-4-carboxylic acid
CID 71282758
methyl 2-chloro-6-(4-methoxy-3-methylphenyl)pyrimidine-4-carboxylate
CID 39401121

Frequently Asked Questions

What is the IUPAC name of methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate?
The IUPAC name of methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate (CID 67218962) is methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate.
What is the SMILES notation for methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate?
The canonical SMILES for methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate is COC(=O)c1cc(-c2ccc(C)c(Cl)c2)ncn1.
What is the InChIKey of methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate?
The InChIKey is VILJUHIEKNITDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-8-3-4-9(5-10(8)14)11-6-12(13(17)18-2)16-7-15-11/h3-7H,1-2H3.
What are the key properties of methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate?
methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate has a molecular weight of 262.70 g/mol, XLogP of 2.89, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3-chloro-4-methylphenyl)pyrimidine-4-carboxylate is sourced from PubChem (CID 67218962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).