ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate

C20H21ClN4O2S — CID 20997610

IUPACethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)C1
InChIInChI=1S/C20H21ClN4O2S/c1-3-27-19(26)14-5-4-10-25(12-14)18-16(11-22)17(23-20(24-18)28-2)13-6-8-15(21)9-7-13/h6-9,14H,3-5,10,12H2,1-2H3
InChIKeySQJAJWYCYCWSKR-UHFFFAOYSA-N
MW416.93 g/mol
LogP4.17
Rot. Bonds5

About ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate

ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate (PubChem CID 20997610) has the molecular formula C20H21ClN4O2S and a molecular weight of 416.93 g/mol. Its IUPAC name is ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate
PubChem CID20997610
Molecular FormulaC20H21ClN4O2S
Molecular Weight416.93 g/mol
Exact Mass416.11
IUPAC Nameethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate
SMILESCCOC(=O)C1CCCN(c2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)C1
InChIInChI=1S/C20H21ClN4O2S/c1-3-27-19(26)14-5-4-10-25(12-14)18-16(11-22)17(23-20(24-18)28-2)13-6-8-15(21)9-7-13/h6-9,14H,3-5,10,12H2,1-2H3
InChIKeySQJAJWYCYCWSKR-UHFFFAOYSA-N
XLogP4.17
TPSA79.11 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.93
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl (3R)-1-[6-(4-chlorophenyl)imidazo[2,1-b][1,3,4]thiadiazol-2-yl]piperidine-3-carboxylate
CID 133494741
ethyl (3R)-1-[5-(4-chlorophenyl)-1,2,4-triazin-3-yl]piperidine-3-carboxylate
CID 25490906
ethyl 1-(2-cyanophenyl)piperidine-3-carboxylate
CID 43180301
ethyl 1-(5-amino-6-pyrrolidin-1-ylpyrimidin-4-yl)piperidine-3-carboxylate
CID 19137273
ethyl 1-(2,3,4-trifluorophenyl)piperidine-3-carboxylate
CID 82537647
4-(4-benzoylpiperidin-1-yl)-2-benzylsulfanyl-6-(4-chlorophenyl)pyrimidine-5-carbonitrile
CID 71524928
ethyl 1-(5-cyano-2-pyridinyl)piperidine-3-carboxylate
CID 24704715
ethyl 1-(6-methyl-2-pyridinyl)piperidine-3-carboxylate
CID 62005482
ethyl (3S)-1-[3-(4-fluorophenyl)-[1,2]oxazolo[5,4-d]pyrimidin-4-yl]piperidine-3-carboxylate
CID 92653256
ethyl 1-[(4-chlorophenyl)methyl]piperidine-3-carboxylate
CID 2838484
ethyl (3R)-1-(6-chloro-1,3-benzothiazol-2-yl)piperidine-3-carboxylate
CID 67454156
ethyl (3S)-1-[[6-(4-chlorophenyl)imidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperidine-3-carboxylate
CID 31405483

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate (CID 20997610) is ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate is CCOC(=O)C1CCCN(c2nc(SC)nc(-c3ccc(Cl)cc3)c2C#N)C1.
What is the InChIKey of ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate?
The InChIKey is SQJAJWYCYCWSKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN4O2S/c1-3-27-19(26)14-5-4-10-25(12-14)18-16(11-22)17(23-20(24-18)28-2)13-6-8-15(21)9-7-13/h6-9,14H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate?
ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate has a molecular weight of 416.93 g/mol, XLogP of 4.17, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[6-(4-chlorophenyl)-5-cyano-2-methylsulfanylpyrimidin-4-yl]piperidine-3-carboxylate is sourced from PubChem (CID 20997610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).