ethyl 4-(2-chloropyrimidin-4-yl)benzoate

C13H11ClN2O2 — CID 11065261

IUPACethyl 4-(2-chloropyrimidin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C13H11ClN2O2/c1-2-18-12(17)10-5-3-9(4-6-10)11-7-8-15-13(14)16-11/h3-8H,2H2,1H3
InChIKeyPTSZMMLYAGLVQJ-UHFFFAOYSA-N
MW262.70 g/mol
LogP2.97
Rot. Bonds3

About ethyl 4-(2-chloropyrimidin-4-yl)benzoate

ethyl 4-(2-chloropyrimidin-4-yl)benzoate (PubChem CID 11065261) has the molecular formula C13H11ClN2O2 and a molecular weight of 262.70 g/mol. Its IUPAC name is ethyl 4-(2-chloropyrimidin-4-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-chloropyrimidin-4-yl)benzoate
PubChem CID11065261
Molecular FormulaC13H11ClN2O2
Molecular Weight262.70 g/mol
Exact Mass262.05
IUPAC Nameethyl 4-(2-chloropyrimidin-4-yl)benzoate
SMILESCCOC(=O)c1ccc(-c2ccnc(Cl)n2)cc1
InChIInChI=1S/C13H11ClN2O2/c1-2-18-12(17)10-5-3-9(4-6-10)11-7-8-15-13(14)16-11/h3-8H,2H2,1H3
InChIKeyPTSZMMLYAGLVQJ-UHFFFAOYSA-N
XLogP2.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.70
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 4-[2-(4-propan-2-ylphenyl)pyrimidin-4-yl]benzoate
CID 69230482
ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
ethyl 1-(2-chloropyrimidin-4-yl)pyrazole-4-carboxylate
CID 81497796
ethyl 4-(5-hydroxy-2-pyridinyl)benzoate
CID 53229560
ethyl 4-[3,6-dichloro-5-(4-chlorophenyl)pyrazin-2-yl]benzoate
CID 131866480
ethyl 4-(2,6-dipyridin-2-yl-4-pyridinyl)benzoate
CID 102197724
ethyl 4-(6-cyano-2-pyridinyl)benzoate
CID 14097204
[4-(2-chloropyrimidin-4-yl)-2-methylphenyl]methyl carbamate
CID 174914574
ethyl 2,6-bis(4-ethoxycarbonyl-2-pyridinyl)pyridine-4-carboxylate;trichlororuthenium
CID 145155892
benzyl 3-(2-chloropyrimidin-4-yl)benzoate
CID 44754977

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-chloropyrimidin-4-yl)benzoate?
The IUPAC name of ethyl 4-(2-chloropyrimidin-4-yl)benzoate (CID 11065261) is ethyl 4-(2-chloropyrimidin-4-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-chloropyrimidin-4-yl)benzoate?
The canonical SMILES for ethyl 4-(2-chloropyrimidin-4-yl)benzoate is CCOC(=O)c1ccc(-c2ccnc(Cl)n2)cc1.
What is the InChIKey of ethyl 4-(2-chloropyrimidin-4-yl)benzoate?
The InChIKey is PTSZMMLYAGLVQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClN2O2/c1-2-18-12(17)10-5-3-9(4-6-10)11-7-8-15-13(14)16-11/h3-8H,2H2,1H3.
What are the key properties of ethyl 4-(2-chloropyrimidin-4-yl)benzoate?
ethyl 4-(2-chloropyrimidin-4-yl)benzoate has a molecular weight of 262.70 g/mol, XLogP of 2.97, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-chloropyrimidin-4-yl)benzoate is sourced from PubChem (CID 11065261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).