ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate

C15H15ClN2O3 — CID 135333692

IUPACethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(-c2cc(Cl)ncn2)cc1OCC
InChIInChI=1S/C15H15ClN2O3/c1-3-20-13-7-10(12-8-14(16)18-9-17-12)5-6-11(13)15(19)21-4-2/h5-9H,3-4H2,1-2H3
InChIKeyZHGRGNJPVDHDAH-UHFFFAOYSA-N
MW306.75 g/mol
LogP3.37
Rot. Bonds5

About ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate

ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate (PubChem CID 135333692) has the molecular formula C15H15ClN2O3 and a molecular weight of 306.75 g/mol. Its IUPAC name is ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate.

Molecular Properties

Compound Nameethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
PubChem CID135333692
Molecular FormulaC15H15ClN2O3
Molecular Weight306.75 g/mol
Exact Mass306.08
IUPAC Nameethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate
SMILESCCOC(=O)c1ccc(-c2cc(Cl)ncn2)cc1OCC
InChIInChI=1S/C15H15ClN2O3/c1-3-20-13-7-10(12-8-14(16)18-9-17-12)5-6-11(13)15(19)21-4-2/h5-9H,3-4H2,1-2H3
InChIKeyZHGRGNJPVDHDAH-UHFFFAOYSA-N
XLogP3.37
TPSA61.31 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 53.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-(6-chloropyrimidin-4-yl)benzoate
CID 24902046
4-chloro-6-(3-chloro-4-ethoxyphenyl)pyrimidine
CID 24902174
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
4-(6-chloropyrimidin-4-yl)-2-ethoxybenzonitrile;3-oxobutanoic acid
CID 174908478
ethyl 4-carbamoyl-2-ethoxybenzoate
CID 132570188
ethyl 4-[6-[2-(7-chloro-4-methoxy-2-oxo-3H-indol-1-yl)ethylamino]pyrimidin-4-yl]-2-ethoxybenzoate
CID 135333471
2-(3-ethoxy-4-ethoxycarbonylphenyl)pyrimidine-4-carboxylic acid
CID 145227831
ethyl 5-chloro-2,4-diethoxybenzoate
CID 82551541
ethyl 4-(2-chloropropanoyl)-2-ethoxybenzoate
CID 134642958
6-(3-chloro-4-ethoxyphenyl)pyrimidine-4-carboxylic acid
CID 95482943
N-[[4-(6-chloropyrimidin-4-yl)-2-methylphenyl]methyl]propanamide
CID 123390280
ethyl 6-(4-ethoxyphenyl)-2-methylpyridine-3-carboxylate
CID 115917504

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate?
The IUPAC name of ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate (CID 135333692) is ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate.
What is the SMILES notation for ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate?
The canonical SMILES for ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate is CCOC(=O)c1ccc(-c2cc(Cl)ncn2)cc1OCC.
What is the InChIKey of ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate?
The InChIKey is ZHGRGNJPVDHDAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3/c1-3-20-13-7-10(12-8-14(16)18-9-17-12)5-6-11(13)15(19)21-4-2/h5-9H,3-4H2,1-2H3.
What are the key properties of ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate?
ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate has a molecular weight of 306.75 g/mol, XLogP of 3.37, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(6-chloropyrimidin-4-yl)-2-ethoxybenzoate is sourced from PubChem (CID 135333692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).