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

C14H13ClN2O2 — CID 82169020

IUPACethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C)cc2)nc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-3-19-14(18)11-8-16-13(17-12(11)15)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyHJVZNDWVIYNCKQ-UHFFFAOYSA-N
MW276.72 g/mol
LogP3.28
Rot. Bonds3

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

ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate (PubChem CID 82169020) has the molecular formula C14H13ClN2O2 and a molecular weight of 276.72 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
PubChem CID82169020
Molecular FormulaC14H13ClN2O2
Molecular Weight276.72 g/mol
Exact Mass276.07
IUPAC Nameethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2ccc(C)cc2)nc1Cl
InChIInChI=1S/C14H13ClN2O2/c1-3-19-14(18)11-8-16-13(17-12(11)15)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3
InChIKeyHJVZNDWVIYNCKQ-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 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
CID 114213771
ethyl 2-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethane;ethyl 4-chloro-2-(2-hydroxyphenyl)pyrimidine-5-carboxylate
CID 142985875
ethyl 4-chloro-2-(6-methylimidazo[1,2-a]pyridin-3-yl)pyrimidine-5-carboxylate
CID 163718815
ethyl 2-(4-chlorophenyl)-4-propylpyrimidine-5-carboxylate
CID 102972636
methyl 4-chloro-2-(4-chlorophenyl)pyrimidine-5-carboxylate
CID 82169038
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
methyl 4-chloro-2-(4-methoxyphenyl)pyrimidine-5-carboxylate
CID 82169044
ethyl 4-amino-2-(4-tert-butylphenyl)pyrimidine-5-carboxylate
CID 82168426
ethyl 2-(4-aminophenyl)-4-(dimethylamino)pyrimidine-5-carboxylate
CID 59517572

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate (CID 82169020) is ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2ccc(C)cc2)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate?
The InChIKey is HJVZNDWVIYNCKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13ClN2O2/c1-3-19-14(18)11-8-16-13(17-12(11)15)10-6-4-9(2)5-7-10/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(4-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 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 82169020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).