ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate

C13H12ClN3O2 — CID 114213771

IUPACethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(C)ccn2)nc1Cl
InChIInChI=1S/C13H12ClN3O2/c1-3-19-13(18)9-7-16-12(17-11(9)14)10-6-8(2)4-5-15-10/h4-7H,3H2,1-2H3
InChIKeyPTHRZCUMNGWTRI-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.68
Rot. Bonds3

About ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate

ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate (PubChem CID 114213771) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
PubChem CID114213771
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Nameethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(-c2cc(C)ccn2)nc1Cl
InChIInChI=1S/C13H12ClN3O2/c1-3-19-13(18)9-7-16-12(17-11(9)14)10-6-8(2)4-5-15-10/h4-7H,3H2,1-2H3
InChIKeyPTHRZCUMNGWTRI-UHFFFAOYSA-N
XLogP2.68
TPSA64.97 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-chloro-2-(4-methylphenyl)pyrimidine-5-carboxylate
CID 82169020
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-(5-bromo-3-pyridinyl)-4-chloropyrimidine-5-carboxylate
CID 114213781
ethyl 4-chloro-2-(4-fluoro-3-methoxyphenyl)pyrimidine-5-carboxylate
CID 59777590
ethyl 2-bromo-4-chloropyrimidine-5-carboxylate
CID 131528949
ethyl 4-methyl-2-(2-methylpyrimidin-4-yl)pyrimidine-5-carboxylate
CID 102972483
ethyl 4-(4-methyl-2-pyridinyl)-5,6,7,8-tetrahydronaphthalene-1-carboxylate
CID 138595746
ethyl 4-chloro-2-[4-(4-hexylphenyl)phenyl]pyrimidine-5-carboxylate
CID 15564026
ethyl 4-chloro-2-(1,1-difluoroethyl)pyrimidine-5-carboxylate
CID 172639270
ethyl 4-chloro-2-(pyridin-2-ylmethyl)pyrimidine-5-carboxylate
CID 114213761
diethyl 2-chloropyridine-3,4-dicarboxylate
CID 86639619

Frequently Asked Questions

What is the IUPAC name of ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate (CID 114213771) is ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate is CCOC(=O)c1cnc(-c2cc(C)ccn2)nc1Cl.
What is the InChIKey of ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate?
The InChIKey is PTHRZCUMNGWTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-3-19-13(18)9-7-16-12(17-11(9)14)10-6-8(2)4-5-15-10/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate?
ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate has a molecular weight of 277.71 g/mol, XLogP of 2.68, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-chloro-2-(4-methyl-2-pyridinyl)pyrimidine-5-carboxylate is sourced from PubChem (CID 114213771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).