ethyl 5-chloro-2-methylpyrimidine-4-carboxylate

C8H9ClN2O2 — CID 12595181

IUPACethyl 5-chloro-2-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)ncc1Cl
InChIInChI=1S/C8H9ClN2O2/c1-3-13-8(12)7-6(9)4-10-5(2)11-7/h4H,3H2,1-2H3
InChIKeyKCJFPKWOCRPKCJ-UHFFFAOYSA-N
MW200.62 g/mol
LogP1.62
Rot. Bonds2

About ethyl 5-chloro-2-methylpyrimidine-4-carboxylate

ethyl 5-chloro-2-methylpyrimidine-4-carboxylate (PubChem CID 12595181) has the molecular formula C8H9ClN2O2 and a molecular weight of 200.62 g/mol. Its IUPAC name is ethyl 5-chloro-2-methylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-chloro-2-methylpyrimidine-4-carboxylate
PubChem CID12595181
Molecular FormulaC8H9ClN2O2
Molecular Weight200.62 g/mol
Exact Mass200.04
IUPAC Nameethyl 5-chloro-2-methylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(C)ncc1Cl
InChIInChI=1S/C8H9ClN2O2/c1-3-13-8(12)7-6(9)4-10-5(2)11-7/h4H,3H2,1-2H3
InChIKeyKCJFPKWOCRPKCJ-UHFFFAOYSA-N
XLogP1.62
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.62
LogP ≤ 51.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-Chloro-2-(pyrrolidin-1-yl)pyrimidine-4-carboxylic acid
CID 2312491
Methyl pyrimidine-4-carboxylate
CID 254248
5-Chloro-2-(piperidin-1-yl)pyrimidine-4-carboxylic acid
CID 2325055
5-Chloropyrimidine-4-carboxylic acid
CID 20029396
5-Chloro-2-(4-morpholinyl)-4-pyrimidinecarboxylic acid
CID 2324915
Ethyl 5-chloro-2-methylsulfonylpyrimidine-4-carboxylate
CID 854805
2-[Butyl(methyl)amino]-5-chloropyrimidine-4-carboxylic acid
CID 2312489
Ethyl pyrimidine-4-carboxylate
CID 13639438
Ethyl 5-bromopyrimidine-4-carboxylate
CID 21329195
6-Chloro-2,5-dimethyl-pyrimidine-4-carboxylic acid ethyl ester
CID 50998928
5-Chloro-2-(1-methylethyl)-4-pyrimidinecarboxylic acid
CID 47002314
5-Chloro-2-(diethylamino)pyrimidine-4-carboxylic acid
CID 2312493

Frequently Asked Questions

What is the IUPAC name of ethyl 5-chloro-2-methylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 5-chloro-2-methylpyrimidine-4-carboxylate (CID 12595181) is ethyl 5-chloro-2-methylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 5-chloro-2-methylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 5-chloro-2-methylpyrimidine-4-carboxylate is CCOC(=O)c1nc(C)ncc1Cl.
What is the InChIKey of ethyl 5-chloro-2-methylpyrimidine-4-carboxylate?
The InChIKey is KCJFPKWOCRPKCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O2/c1-3-13-8(12)7-6(9)4-10-5(2)11-7/h4H,3H2,1-2H3.
What are the key properties of ethyl 5-chloro-2-methylpyrimidine-4-carboxylate?
ethyl 5-chloro-2-methylpyrimidine-4-carboxylate has a molecular weight of 200.62 g/mol, XLogP of 1.62, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-chloro-2-methylpyrimidine-4-carboxylate is sourced from PubChem (CID 12595181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).