methyl 4-(2-methylpyrimidin-5-yl)benzoate

C13H12N2O2 — CID 90375403

IUPACmethyl 4-(2-methylpyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnc(C)nc2)cc1
InChIInChI=1S/C13H12N2O2/c1-9-14-7-12(8-15-9)10-3-5-11(6-4-10)13(16)17-2/h3-8H,1-2H3
InChIKeyQXIVCDSFSVPUAD-UHFFFAOYSA-N
MW228.25 g/mol
LogP2.24
Rot. Bonds2

About methyl 4-(2-methylpyrimidin-5-yl)benzoate

methyl 4-(2-methylpyrimidin-5-yl)benzoate (PubChem CID 90375403) has the molecular formula C13H12N2O2 and a molecular weight of 228.25 g/mol. Its IUPAC name is methyl 4-(2-methylpyrimidin-5-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-(2-methylpyrimidin-5-yl)benzoate
PubChem CID90375403
Molecular FormulaC13H12N2O2
Molecular Weight228.25 g/mol
Exact Mass228.09
IUPAC Namemethyl 4-(2-methylpyrimidin-5-yl)benzoate
SMILESCOC(=O)c1ccc(-c2cnc(C)nc2)cc1
InChIInChI=1S/C13H12N2O2/c1-9-14-7-12(8-15-9)10-3-5-11(6-4-10)13(16)17-2/h3-8H,1-2H3
InChIKeyQXIVCDSFSVPUAD-UHFFFAOYSA-N
XLogP2.24
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.25
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

iron;methyl 4-(4-methoxycarbonylphenyl)benzoate
CID 159353152
1-[4-(2-methylpyrimidin-5-yl)phenyl]ethanone
CID 105465962
methyl 4-(6-amino-5-methyl-3-pyridinyl)benzoate
CID 82556066
methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
methyl 4-(6-amino-5-bromo-3-pyridinyl)benzoate
CID 170556001
dimethyl 5-(4-methoxycarbonylphenyl)benzene-1,3-dicarboxylate
CID 118103022
methyl 4-[4-[4-(4-chlorophenyl)phenyl]phenyl]benzoate
CID 71713147
methyl 4-(4-prop-2-enoxyphenyl)benzoate
CID 22625454
methyl 4-(3,4-dimethoxyphenyl)benzoate
CID 14570120
methyl 4-[4-[bis[4-(4-methoxycarbonylphenyl)phenyl]-[4-(4-methylphenyl)phenyl]methyl]phenyl]benzoate
CID 118119644
[4-(4-methoxycarbonylphenoxy)carbonylphenyl] 4-(4-methylphenyl)benzoate
CID 59024973

Frequently Asked Questions

What is the IUPAC name of methyl 4-(2-methylpyrimidin-5-yl)benzoate?
The IUPAC name of methyl 4-(2-methylpyrimidin-5-yl)benzoate (CID 90375403) is methyl 4-(2-methylpyrimidin-5-yl)benzoate.
What is the SMILES notation for methyl 4-(2-methylpyrimidin-5-yl)benzoate?
The canonical SMILES for methyl 4-(2-methylpyrimidin-5-yl)benzoate is COC(=O)c1ccc(-c2cnc(C)nc2)cc1.
What is the InChIKey of methyl 4-(2-methylpyrimidin-5-yl)benzoate?
The InChIKey is QXIVCDSFSVPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2O2/c1-9-14-7-12(8-15-9)10-3-5-11(6-4-10)13(16)17-2/h3-8H,1-2H3.
What are the key properties of methyl 4-(2-methylpyrimidin-5-yl)benzoate?
methyl 4-(2-methylpyrimidin-5-yl)benzoate has a molecular weight of 228.25 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(2-methylpyrimidin-5-yl)benzoate is sourced from PubChem (CID 90375403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).