1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride

C16H27ClN4O2S — CID 154888601

IUPAC1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride
SMILESCS(=O)(=O)c1cnc(N2CCCCCC2)nc1C1CCCNC1.Cl
InChIInChI=1S/C16H26N4O2S.ClH/c1-23(21,22)14-12-18-16(20-9-4-2-3-5-10-20)19-15(14)13-7-6-8-17-11-13;/h12-13,17H,2-11H2,1H3;1H
InChIKeySEDFPMXFUMEMAY-UHFFFAOYSA-N
MW374.94 g/mol
LogP2.15
Rot. Bonds3

About 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride

1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride (PubChem CID 154888601) has the molecular formula C16H27ClN4O2S and a molecular weight of 374.94 g/mol. Its IUPAC name is 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride.

Molecular Properties

Compound Name1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride
PubChem CID154888601
Molecular FormulaC16H27ClN4O2S
Molecular Weight374.94 g/mol
Exact Mass374.15
IUPAC Name1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride
SMILESCS(=O)(=O)c1cnc(N2CCCCCC2)nc1C1CCCNC1.Cl
InChIInChI=1S/C16H26N4O2S.ClH/c1-23(21,22)14-12-18-16(20-9-4-2-3-5-10-20)19-15(14)13-7-6-8-17-11-13;/h12-13,17H,2-11H2,1H3;1H
InChIKeySEDFPMXFUMEMAY-UHFFFAOYSA-N
XLogP2.15
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.94
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azocane;hydrochloride
CID 154885101
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidine
CID 95543227
2-(4-methylpiperazin-1-yl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidine
CID 95543228
1-[5-methylsulfonyl-4-[(3R)-piperidin-3-yl]pyrimidin-2-yl]piperidin-4-ol
CID 95894083
1-ethyl-4-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)piperazin-2-one;hydrochloride
CID 154884750
5-[5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-yl]-1,4,6,7-tetrahydropyrazolo[4,5-c]pyridine
CID 95894918
5-methylsulfonyl-4-piperidin-3-yl-N-(2-pyrrolidin-1-ylethyl)pyrimidin-2-amine;dihydrochloride
CID 154884571
5-methylsulfonyl-4-[(3R)-piperidin-3-yl]-N-(2-piperidin-1-ylethyl)pyrimidin-2-amine
CID 95893655
N-cycloheptyl-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897104
N-cyclobutyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 70759893
N,N-diethyl-5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-amine
CID 56918134
N-(3-methylbutyl)-5-methylsulfonyl-4-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 95897235

Frequently Asked Questions

What is the IUPAC name of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride?
The IUPAC name of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride (CID 154888601) is 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride.
What is the SMILES notation for 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride?
The canonical SMILES for 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride is CS(=O)(=O)c1cnc(N2CCCCCC2)nc1C1CCCNC1.Cl.
What is the InChIKey of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride?
The InChIKey is SEDFPMXFUMEMAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4O2S.ClH/c1-23(21,22)14-12-18-16(20-9-4-2-3-5-10-20)19-15(14)13-7-6-8-17-11-13;/h12-13,17H,2-11H2,1H3;1H.
What are the key properties of 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride?
1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride has a molecular weight of 374.94 g/mol, XLogP of 2.15, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methylsulfonyl-4-piperidin-3-ylpyrimidin-2-yl)azepane;hydrochloride is sourced from PubChem (CID 154888601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).