2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one

C16H26N4OS — CID 71898124

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one
SMILESCc1cc(N)nc(SC(C(=O)N2CCCCC2C)C(C)C)n1
InChIInChI=1S/C16H26N4OS/c1-10(2)14(15(21)20-8-6-5-7-12(20)4)22-16-18-11(3)9-13(17)19-16/h9-10,12,14H,5-8H2,1-4H3,(H2,17,18,19)
InChIKeyHRXBBLCURJAPEA-UHFFFAOYSA-N
MW322.48 g/mol
LogP2.88
Rot. Bonds4

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one (PubChem CID 71898124) has the molecular formula C16H26N4OS and a molecular weight of 322.48 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one
PubChem CID71898124
Molecular FormulaC16H26N4OS
Molecular Weight322.48 g/mol
Exact Mass322.18
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one
SMILESCc1cc(N)nc(SC(C(=O)N2CCCCC2C)C(C)C)n1
InChIInChI=1S/C16H26N4OS/c1-10(2)14(15(21)20-8-6-5-7-12(20)4)22-16-18-11(3)9-13(17)19-16/h9-10,12,14H,5-8H2,1-4H3,(H2,17,18,19)
InChIKeyHRXBBLCURJAPEA-UHFFFAOYSA-N
XLogP2.88
TPSA72.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.48
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one with MolForge

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Related Compounds

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 40663109
(2R)-2-[(2R)-1-hydroxypropan-2-yl]sulfanyl-3-methyl-1-[(2R)-2-methylpiperidin-1-yl]butan-1-one
CID 124738449
(2R)-2-(3-aminophenoxy)-1-[(2R)-2-methylpiperidin-1-yl]propan-1-one
CID 100616621
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-cyclohexyl-N-ethylpropanamide
CID 18130864
2-methyl-N-(6-methyl-2-pyridinyl)piperidine-1-carboxamide
CID 127513725
2-hydroxy-1-(2-methylpiperidin-1-yl)propan-1-one
CID 86060636
(2R)-1-[(2R)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152164
(2S)-1-[(2S)-2-methylpiperidin-1-yl]-2-[4-phenyl-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylpropan-1-one
CID 1152165
2-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]-1-(2-methylpiperidin-1-yl)ethanone
CID 3974401
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-N-prop-2-ynylpropanamide
CID 47145388
2-[(2-methyl-8-nitroquinolin-4-yl)amino]-1-(2-methylpiperidin-1-yl)propan-1-one
CID 133437098
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,3-dihydroindol-1-yl)propan-1-one
CID 43028761

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one (CID 71898124) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one is Cc1cc(N)nc(SC(C(=O)N2CCCCC2C)C(C)C)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one?
The InChIKey is HRXBBLCURJAPEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H26N4OS/c1-10(2)14(15(21)20-8-6-5-7-12(20)4)22-16-18-11(3)9-13(17)19-16/h9-10,12,14H,5-8H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one has a molecular weight of 322.48 g/mol, XLogP of 2.88, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-3-methyl-1-(2-methylpiperidin-1-yl)butan-1-one is sourced from PubChem (CID 71898124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).