2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone

C11H17N5OS — CID 652687

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1cc(N)nc(SCC(=O)N2CCCCC2)n1
InChIInChI=1S/C11H17N5OS/c12-8-6-9(13)15-11(14-8)18-7-10(17)16-4-2-1-3-5-16/h6H,1-5,7H2,(H4,12,13,14,15)
InChIKeyVHNVKLOFDFAMRJ-UHFFFAOYSA-N
MW267.36 g/mol
LogP0.75
Rot. Bonds3

About 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone (PubChem CID 652687) has the molecular formula C11H17N5OS and a molecular weight of 267.36 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone
PubChem CID652687
Molecular FormulaC11H17N5OS
Molecular Weight267.36 g/mol
Exact Mass267.12
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone
SMILESNc1cc(N)nc(SCC(=O)N2CCCCC2)n1
InChIInChI=1S/C11H17N5OS/c12-8-6-9(13)15-11(14-8)18-7-10(17)16-4-2-1-3-5-16/h6H,1-5,7H2,(H4,12,13,14,15)
InChIKeyVHNVKLOFDFAMRJ-UHFFFAOYSA-N
XLogP0.75
TPSA98.13 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.36
LogP ≤ 50.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
CID 857392
2-(4-Amino-6-methylpyrimidin-2-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 4430216
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-(4-methyl-piperidin-1-yl)-ethanone
CID 646575
2-(2-Piperidin-1-yl-ethylsulfanyl)-pyrimidine-4,6-diamine
CID 649133
N-[2-(cyclohexen-1-yl)ethyl]-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2708665
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2-ethylpiperidin-1-yl)ethanone
CID 3173019
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,6-dimethylpiperidin-1-yl)ethanone
CID 16305279
2-(4,6-Diaminopyrimidin-2-yl)sulfanyl-1-(2,6-dimethylmorpholin-4-yl)ethanone
CID 16322610
2-(4,6-Diaminopyrimidin-2-yl)sulfanylacetamide
CID 459830
N-cyclooctyl-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2641696
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
N-(cyclopentylcarbamoyl)-2-(4,6-diaminopyrimidin-2-yl)sulfanylacetamide
CID 2641429

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone (CID 652687) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone is Nc1cc(N)nc(SCC(=O)N2CCCCC2)n1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone?
The InChIKey is VHNVKLOFDFAMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5OS/c12-8-6-9(13)15-11(14-8)18-7-10(17)16-4-2-1-3-5-16/h6H,1-5,7H2,(H4,12,13,14,15).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-piperidin-1-ylethanone has a molecular weight of 267.36 g/mol, XLogP of 0.75, 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-piperidin-1-ylethanone is sourced from PubChem (CID 652687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).