1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride

C13H21ClN4OS — CID 119376188

IUPAC1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
SMILESCc1cc(C)nc(SCC(=O)N2CCC(N)CC2)n1.Cl
InChIInChI=1S/C13H20N4OS.ClH/c1-9-7-10(2)16-13(15-9)19-8-12(18)17-5-3-11(14)4-6-17;/h7,11H,3-6,8,14H2,1-2H3;1H
InChIKeyFKMJCLMHQAHPQC-UHFFFAOYSA-N
MW316.86 g/mol
LogP1.56
Rot. Bonds3

About 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride

1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride (PubChem CID 119376188) has the molecular formula C13H21ClN4OS and a molecular weight of 316.86 g/mol. Its IUPAC name is 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
PubChem CID119376188
Molecular FormulaC13H21ClN4OS
Molecular Weight316.86 g/mol
Exact Mass316.11
IUPAC Name1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
SMILESCc1cc(C)nc(SCC(=O)N2CCC(N)CC2)n1.Cl
InChIInChI=1S/C13H20N4OS.ClH/c1-9-7-10(2)16-13(15-9)19-8-12(18)17-5-3-11(14)4-6-17;/h7,11H,3-6,8,14H2,1-2H3;1H
InChIKeyFKMJCLMHQAHPQC-UHFFFAOYSA-N
XLogP1.56
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.86
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119624730
1-(azepan-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 56731932
1-[4-(cyclopropanecarbonyl)piperazin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 32651890
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119638608
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 55956642
1-(4-aminopiperidin-1-yl)-2-naphthalen-2-ylsulfanylethanone;hydrochloride
CID 119373976
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-1-[4-(2-methylphenyl)piperazin-1-yl]ethanone
CID 9152988
ethyl 2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetate;hydrochloride
CID 45125947
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 120810361
1-(4-aminopiperidin-1-yl)-2-(4-bromo-2,5-dimethylphenyl)sulfanylethanone
CID 119373841

Frequently Asked Questions

What is the IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride (CID 119376188) is 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride is Cc1cc(C)nc(SCC(=O)N2CCC(N)CC2)n1.Cl.
What is the InChIKey of 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The InChIKey is FKMJCLMHQAHPQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4OS.ClH/c1-9-7-10(2)16-13(15-9)19-8-12(18)17-5-3-11(14)4-6-17;/h7,11H,3-6,8,14H2,1-2H3;1H.
What are the key properties of 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride has a molecular weight of 316.86 g/mol, XLogP of 1.56, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119376188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).