2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

C12H19N5OS — CID 646575

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1
InChIInChI=1S/C12H19N5OS/c1-8-2-4-17(5-3-8)11(18)7-19-12-15-9(13)6-10(14)16-12/h6,8H,2-5,7H2,1H3,(H4,13,14,15,16)
InChIKeyZYAJTXDDEIVHJC-UHFFFAOYSA-N
MW281.38 g/mol
LogP0.99
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (PubChem CID 646575) has the molecular formula C12H19N5OS and a molecular weight of 281.38 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
PubChem CID646575
Molecular FormulaC12H19N5OS
Molecular Weight281.38 g/mol
Exact Mass281.13
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone
SMILESCC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1
InChIInChI=1S/C12H19N5OS/c1-8-2-4-17(5-3-8)11(18)7-19-12-15-9(13)6-10(14)16-12/h6,8H,2-5,7H2,1H3,(H4,13,14,15,16)
InChIKeyZYAJTXDDEIVHJC-UHFFFAOYSA-N
XLogP0.99
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.38
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone (CID 646575) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is CC1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
The InChIKey is ZYAJTXDDEIVHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5OS/c1-8-2-4-17(5-3-8)11(18)7-19-12-15-9(13)6-10(14)16-12/h6,8H,2-5,7H2,1H3,(H4,13,14,15,16).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone has a molecular weight of 281.38 g/mol, XLogP of 0.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-methylpiperidin-1-yl)ethanone is sourced from PubChem (CID 646575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).