ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate

C12H13ClN4O3 — CID 14087434

IUPACethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCOCC2)nc(Cl)c1C#N
InChIInChI=1S/C12H13ClN4O3/c1-2-20-11(18)9-8(7-14)10(13)16-12(15-9)17-3-5-19-6-4-17/h2-6H2,1H3
InChIKeyDPVAVRTYXORQRT-UHFFFAOYSA-N
MW296.71 g/mol
LogP1.01
Rot. Bonds3

About ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate

ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate (PubChem CID 14087434) has the molecular formula C12H13ClN4O3 and a molecular weight of 296.71 g/mol. Its IUPAC name is ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate
PubChem CID14087434
Molecular FormulaC12H13ClN4O3
Molecular Weight296.71 g/mol
Exact Mass296.07
IUPAC Nameethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate
SMILESCCOC(=O)c1nc(N2CCOCC2)nc(Cl)c1C#N
InChIInChI=1S/C12H13ClN4O3/c1-2-20-11(18)9-8(7-14)10(13)16-12(15-9)17-3-5-19-6-4-17/h2-6H2,1H3
InChIKeyDPVAVRTYXORQRT-UHFFFAOYSA-N
XLogP1.01
TPSA88.34 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.71
LogP ≤ 51.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

6-Chloro-2,5-dimethyl-pyrimidine-4-carboxylic acid ethyl ester
CID 50998928
Ethyl 6-chloro-5-methylpyrimidine-4-carboxylate
CID 56592992
Methyl 2-chloro-5-fluoro-6-morpholin-4-ylpyrimidine-4-carboxylate
CID 146510219
Diethyl 6-(diethylamino)-5-methylpyrimidine-2,4-dicarboxylate
CID 12244940
Ethyl 6-chloro-5-cyano-2-pyrrolidin-1-ylpyrimidine-4-carboxylate
CID 14087432
Ethyl 6-chloro-5-cyano-2-piperidin-1-ylpyrimidine-4-carboxylate
CID 14087433
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-morpholin-4-ylpyrimidine-4-carboxylate?
The IUPAC name of ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate (CID 14087434) is ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate.
What is the SMILES notation for ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate?
The canonical SMILES for ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate is CCOC(=O)c1nc(N2CCOCC2)nc(Cl)c1C#N.
What is the InChIKey of ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate?
The InChIKey is DPVAVRTYXORQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN4O3/c1-2-20-11(18)9-8(7-14)10(13)16-12(15-9)17-3-5-19-6-4-17/h2-6H2,1H3.
What are the key properties of ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate?
ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate has a molecular weight of 296.71 g/mol, XLogP of 1.01, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-5-cyano-2-morpholin-4-ylpyrimidine-4-carboxylate is sourced from PubChem (CID 14087434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).