methyl 3-pyrimidin-2-ylbenzoate

C12H10N2O2 — CID 69487031

IUPACmethyl 3-pyrimidin-2-ylbenzoate
SMILESCOC(=O)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C12H10N2O2/c1-16-12(15)10-5-2-4-9(8-10)11-13-6-3-7-14-11/h2-8H,1H3
InChIKeyIOJFNHUNCBUINL-UHFFFAOYSA-N
MW214.22 g/mol
LogP1.93
Rot. Bonds2

About methyl 3-pyrimidin-2-ylbenzoate

methyl 3-pyrimidin-2-ylbenzoate (PubChem CID 69487031) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is methyl 3-pyrimidin-2-ylbenzoate.

Molecular Properties

Compound Namemethyl 3-pyrimidin-2-ylbenzoate
PubChem CID69487031
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Namemethyl 3-pyrimidin-2-ylbenzoate
SMILESCOC(=O)c1cccc(-c2ncccn2)c1
InChIInChI=1S/C12H10N2O2/c1-16-12(15)10-5-2-4-9(8-10)11-13-6-3-7-14-11/h2-8H,1H3
InChIKeyIOJFNHUNCBUINL-UHFFFAOYSA-N
XLogP1.93
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 3-pyridin-4-ylbenzoate
CID 5152687
methyl 3-(2-amino-4-pyridinyl)benzoate
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methyl 3-[4,6-bis(trichloromethyl)-1,3,5-triazin-2-yl]benzoate
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methyl 3-[2-(hydroxymethyl)-4-pyridinyl]benzoate
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CID 70265363
CID 70265363
CID 159558349
CID 159558349
methyl 3-[2-(3-methoxycarbonylphenyl)-3,4-dimethylidenecyclobuten-1-yl]benzoate
CID 164887686
6-(3-methoxycarbonylphenyl)pyridine-3-carboxylic acid
CID 53223675
methyl 3-[3-(1-methylpyrazol-3-yl)phenyl]benzoate
CID 56858913
azane;dimethyl benzene-1,3-dicarboxylate;hydron
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Frequently Asked Questions

What is the IUPAC name of methyl 3-pyrimidin-2-ylbenzoate?
The IUPAC name of methyl 3-pyrimidin-2-ylbenzoate (CID 69487031) is methyl 3-pyrimidin-2-ylbenzoate.
What is the SMILES notation for methyl 3-pyrimidin-2-ylbenzoate?
The canonical SMILES for methyl 3-pyrimidin-2-ylbenzoate is COC(=O)c1cccc(-c2ncccn2)c1.
What is the InChIKey of methyl 3-pyrimidin-2-ylbenzoate?
The InChIKey is IOJFNHUNCBUINL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c1-16-12(15)10-5-2-4-9(8-10)11-13-6-3-7-14-11/h2-8H,1H3.
What are the key properties of methyl 3-pyrimidin-2-ylbenzoate?
methyl 3-pyrimidin-2-ylbenzoate has a molecular weight of 214.22 g/mol, XLogP of 1.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-pyrimidin-2-ylbenzoate is sourced from PubChem (CID 69487031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).