ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate

C12H13ClN4O2 — CID 14087432

IUPACethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCC2)nc(Cl)c1C#N
InChIInChI=1S/C12H13ClN4O2/c1-2-19-11(18)9-8(7-14)10(13)16-12(15-9)17-5-3-4-6-17/h2-6H2,1H3
InChIKeyDLPGHQSHNGMDRY-UHFFFAOYSA-N
MW280.71 g/mol
LogP1.78
Rot. Bonds3

About ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate

ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate (PubChem CID 14087432) has the molecular formula C12H13ClN4O2 and a molecular weight of 280.71 g/mol. Its IUPAC name is ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
PubChem CID14087432
Molecular FormulaC12H13ClN4O2
Molecular Weight280.71 g/mol
Exact Mass280.07
IUPAC Nameethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCCC2)nc(Cl)c1C#N
InChIInChI=1S/C12H13ClN4O2/c1-2-19-11(18)9-8(7-14)10(13)16-12(15-9)17-5-3-4-6-17/h2-6H2,1H3
InChIKeyDLPGHQSHNGMDRY-UHFFFAOYSA-N
XLogP1.78
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 51.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2,4-dichlorofuro(3,4-d)pyrimidin-7(5H)-one
CID 23125097
6-Chloro-2,5-dimethyl-pyrimidine-4-carboxylic acid ethyl ester
CID 50998928
Ethyl 6-chloro-5-methylpyrimidine-4-carboxylate
CID 56592992
Diethyl 6-(diethylamino)-5-methylpyrimidine-2,4-dicarboxylate
CID 12244940
Ethyl 6-chloro-5-cyano-2-piperidin-1-ylpyrimidine-4-carboxylate
CID 14087433
Ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate
CID 14087434
Ethyl 6-chloro-5-cyano-2-(dimethylamino)pyrimidine-4-carboxylate
CID 14087435
Ethyl 6-chloro-2-formyl-5-methyl-4-pyrimidinecarboxylate
CID 85989899
Methyl 6-chloro-5-methyl-4-pyrimidinecarboxylate
CID 54775634
Ethyl 6-amino-5-cyanopyrimidine-4-carboxylate
CID 57569407
Tert. butyl 6-chloro-5-methyl-pyrimidine-4-carboxylate
CID 58386606
Methyl 2,6-dichloro-5-methylpyrimidine-4-carboxylate
CID 59152418

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate (CID 14087432) is ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCCC2)nc(Cl)c1C#N.
What is the InChIKey of ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
The InChIKey is DLPGHQSHNGMDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O2/c1-2-19-11(18)9-8(7-14)10(13)16-12(15-9)17-5-3-4-6-17/h2-6H2,1H3.
What are the key properties of ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate?
ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate has a molecular weight of 280.71 g/mol, XLogP of 1.78, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 14087432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).