2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone

C11H15ClN4OS — CID 114236383

IUPAC2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1ncnc(SCC(=O)N2CCCCC2)c1Cl
InChIInChI=1S/C11H15ClN4OS/c12-9-10(13)14-7-15-11(9)18-6-8(17)16-4-2-1-3-5-16/h7H,1-6H2,(H2,13,14,15)
InChIKeyPDQWMNUGYHWODR-UHFFFAOYSA-N
MW286.79 g/mol
LogP1.82
Rot. Bonds3

About 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone

2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 114236383) has the molecular formula C11H15ClN4OS and a molecular weight of 286.79 g/mol. Its IUPAC name is 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID114236383
Molecular FormulaC11H15ClN4OS
Molecular Weight286.79 g/mol
Exact Mass286.07
IUPAC Name2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1ncnc(SCC(=O)N2CCCCC2)c1Cl
InChIInChI=1S/C11H15ClN4OS/c12-9-10(13)14-7-15-11(9)18-6-8(17)16-4-2-1-3-5-16/h7H,1-6H2,(H2,13,14,15)
InChIKeyPDQWMNUGYHWODR-UHFFFAOYSA-N
XLogP1.82
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.79
LogP ≤ 51.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(6-amino-5-ethylpyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236389
2-[(3-amino-2-pyridinyl)sulfanyl]-1-(azepan-1-yl)ethanone
CID 43300790
2-[(6-amino-5-chloropyrimidin-4-yl)-methylamino]-1-pyrrolidin-1-ylethanone
CID 106811767
1-(azepan-1-yl)-2-(7H-purin-6-ylsulfanyl)ethanone
CID 56736233
2-(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone
CID 798359
1-(azepan-1-yl)-2-(2,6-dichlorophenyl)sulfanylethanone
CID 112778036
1-piperidin-1-yl-2-(7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-12-ylsulfanyl)ethanone
CID 2942832
2-(6-amino-2,5-dimethylpyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236393
2-[5-(4-chlorophenyl)thieno[2,3-d]pyrimidin-4-yl]sulfanyl-1-pyrrolidin-1-ylethanone
CID 1176298
2-(3-benzyltriazolo[4,5-d]pyrimidin-7-yl)sulfanyl-1-piperidin-1-ylethanone
CID 18554330
ethyl 4-amino-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylpyrimidine-5-carboxylate
CID 864483
2-(2-chloro-5-nitropyrimidin-4-yl)sulfanyl-1-pyrrolidin-1-ylethanone
CID 114236001

Frequently Asked Questions

What is the IUPAC name of 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone (CID 114236383) is 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone is Nc1ncnc(SCC(=O)N2CCCCC2)c1Cl.
What is the InChIKey of 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is PDQWMNUGYHWODR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN4OS/c12-9-10(13)14-7-15-11(9)18-6-8(17)16-4-2-1-3-5-16/h7H,1-6H2,(H2,13,14,15).
What are the key properties of 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 286.79 g/mol, XLogP of 1.82, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-amino-5-chloropyrimidin-4-yl)sulfanyl-1-piperidin-1-ylethanone is sourced from PubChem (CID 114236383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).