ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate

C14H13ClN2O2 — CID 174521887

IUPACethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Cl)cc2C)nc1
InChIInChI=1S/C14H13ClN2O2/c1-3-19-14(18)10-7-16-13(17-8-10)12-5-4-11(15)6-9(12)2/h4-8H,3H2,1-2H3
InChIKeyNOKKCNCGZNGBBK-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.28
Rot. Bonds3

About ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate

ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 174521887) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
PubChem CID174521887
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Nameethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(Cl)cc2C)nc1
InChIInChI=1S/C14H13ClN2O2/c1-3-19-14(18)10-7-16-13(17-8-10)12-5-4-11(15)6-9(12)2/h4-8H,3H2,1-2H3
InChIKeyNOKKCNCGZNGBBK-UHFFFAOYSA-N
XLogP3.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.72
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2,5-dichloro-4-pyridinyl)pyrimidine-5-carboxylate
CID 71742725
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 6-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]pyridine-3-carboxylate
CID 36553857
ethyl 5-chloro-2-(2-methylphenyl)benzoate
CID 142890235
ethyl 7-(2,4-dichlorophenyl)pyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 11198460
ethyl 4-amino-7-chloroquinoline-3-carboxylate
CID 609428
ethyl 6-chloro-5-formylpyridine-3-carboxylate
CID 150533511
ethyl 2-(2-chloro-4-fluorophenyl)-4-methylpyrimidine-5-carboxylate
CID 102972448
ethyl 5-(5-chloro-2-methylphenyl)-1,3-oxazole-4-carboxylate
CID 82891107
ethyl 3-carbamoyl-4-chloro-8-methylquinoline-6-carboxylate
CID 58946108
diethyl 5-chloropyridine-2,3-dicarboxylate
CID 14097638
ethyl 6-amino-5-[(2,4-dichlorophenyl)methylideneamino]pyridine-3-carboxylate
CID 57309973

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate (CID 174521887) is ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(Cl)cc2C)nc1.
What is the InChIKey of ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is NOKKCNCGZNGBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-3-19-14(18)10-7-16-13(17-8-10)12-5-4-11(15)6-9(12)2/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate?
ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate has a molecular weight of 276.72 g/mol, XLogP of 3.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(4-chloro-2-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 174521887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).