1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride

C17H27ClN4OS — CID 119624730

IUPAC1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
SMILESCc1cc(C)nc(SCC(=O)N2CCC(NCC3CC3)CC2)n1.Cl
InChIInChI=1S/C17H26N4OS.ClH/c1-12-9-13(2)20-17(19-12)23-11-16(22)21-7-5-15(6-8-21)18-10-14-3-4-14;/h9,14-15,18H,3-8,10-11H2,1-2H3;1H
InChIKeyAGNNXZXEYKPBKR-UHFFFAOYSA-N
MW370.95 g/mol
LogP2.60
Rot. Bonds6

About 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride

1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride (PubChem CID 119624730) has the molecular formula C17H27ClN4OS and a molecular weight of 370.95 g/mol. Its IUPAC name is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride.

Molecular Properties

Compound Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
PubChem CID119624730
Molecular FormulaC17H27ClN4OS
Molecular Weight370.95 g/mol
Exact Mass370.16
IUPAC Name1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
SMILESCc1cc(C)nc(SCC(=O)N2CCC(NCC3CC3)CC2)n1.Cl
InChIInChI=1S/C17H26N4OS.ClH/c1-12-9-13(2)20-17(19-12)23-11-16(22)21-7-5-15(6-8-21)18-10-14-3-4-14;/h9,14-15,18H,3-8,10-11H2,1-2H3;1H
InChIKeyAGNNXZXEYKPBKR-UHFFFAOYSA-N
XLogP2.60
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.95
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-aminopiperidin-1-yl)-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride
CID 119376188
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 119622711
1-[(3R)-3-aminopyrrolidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 119412728
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(2,5-dimethylphenyl)sulfanylethanone
CID 119624562
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-(cyclopropylmethylamino)piperidin-1-yl]-2-(trifluoromethylsulfanyl)ethanone
CID 119622325
[4-(cyclopropylmethylamino)piperidin-1-yl]-(2,6-dimethyl-3-pyridinyl)methanone;dihydrochloride
CID 119624589
1-[4-(3,4-dichlorobenzoyl)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone
CID 55956642
2-[2-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-oxoethyl]sulfanyl-1-phenylethanone;hydrochloride
CID 119622418

Frequently Asked Questions

What is the IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The IUPAC name of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride (CID 119624730) is 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride.
What is the SMILES notation for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The canonical SMILES for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride is Cc1cc(C)nc(SCC(=O)N2CCC(NCC3CC3)CC2)n1.Cl.
What is the InChIKey of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
The InChIKey is AGNNXZXEYKPBKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4OS.ClH/c1-12-9-13(2)20-17(19-12)23-11-16(22)21-7-5-15(6-8-21)18-10-14-3-4-14;/h9,14-15,18H,3-8,10-11H2,1-2H3;1H.
What are the key properties of 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride?
1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride has a molecular weight of 370.95 g/mol, XLogP of 2.60, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(cyclopropylmethylamino)piperidin-1-yl]-2-(4,6-dimethylpyrimidin-2-yl)sulfanylethanone;hydrochloride is sourced from PubChem (CID 119624730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).