ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate

C14H18ClN3O3S — CID 19154736

IUPACethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(SC)ncc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3S/c1-3-21-13(20)9-4-6-18(7-5-9)12(19)11-10(15)8-16-14(17-11)22-2/h8-9H,3-7H2,1-2H3
InChIKeyNZMFUBPRLDUGFF-UHFFFAOYSA-N
MW343.84 g/mol
LogP2.27
Rot. Bonds4

About ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate

ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate (PubChem CID 19154736) has the molecular formula C14H18ClN3O3S and a molecular weight of 343.84 g/mol. Its IUPAC name is ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
PubChem CID19154736
Molecular FormulaC14H18ClN3O3S
Molecular Weight343.84 g/mol
Exact Mass343.08
IUPAC Nameethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2nc(SC)ncc2Cl)CC1
InChIInChI=1S/C14H18ClN3O3S/c1-3-21-13(20)9-4-6-18(7-5-9)12(19)11-10(15)8-16-14(17-11)22-2/h8-9H,3-7H2,1-2H3
InChIKeyNZMFUBPRLDUGFF-UHFFFAOYSA-N
XLogP2.27
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.84
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(5-chloro-2-methylsulfanylpyrimidin-4-yl)-(4-ethylpiperazin-1-yl)methanone
CID 6463586
(5-chloro-2-ethylsulfanylpyrimidin-4-yl)-(4-methylpiperidin-1-yl)methanone
CID 19245711
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[2-(4-methoxyphenyl)ethyl]piperidin-1-yl]methanone
CID 46552669
ethyl 1-(5-chloropyrazine-2-carbonyl)piperidine-4-carboxylate
CID 103803169
ethyl 1-(2-methylpyrimidine-5-carbonyl)piperidine-4-carboxylate
CID 155405233
4-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperazin-2-one
CID 30887321
ethyl 1-[5-chloro-6-(1,2,4-triazol-4-yl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 91952931
ethyl 1-(4-chloropyridine-2-carbonyl)piperidine-4-carboxylate
CID 43216980
(5-chloro-2-methylsulfanylpyrimidin-4-yl)-[4-[1-[(2,5-dichlorophenyl)methyl]imidazol-2-yl]piperidin-1-yl]methanone
CID 3770108
ethyl 1-(2-amino-3-chlorobenzoyl)piperidine-4-carboxylate
CID 115540184
ethyl 1-(2-chloro-5-hydroxybenzoyl)piperidine-4-carboxylate
CID 106501349
ethyl 1-[5-(2-chlorophenyl)pyridine-3-carbonyl]piperidine-4-carboxylate
CID 46032163

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate (CID 19154736) is ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2nc(SC)ncc2Cl)CC1.
What is the InChIKey of ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate?
The InChIKey is NZMFUBPRLDUGFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3S/c1-3-21-13(20)9-4-6-18(7-5-9)12(19)11-10(15)8-16-14(17-11)22-2/h8-9H,3-7H2,1-2H3.
What are the key properties of ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate?
ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate has a molecular weight of 343.84 g/mol, XLogP of 2.27, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-chloro-2-methylsulfanylpyrimidine-4-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 19154736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).