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

C12H20N6OS — CID 857392

IUPAC2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1
InChIInChI=1S/C12H20N6OS/c1-2-17-3-5-18(6-4-17)11(19)8-20-12-15-9(13)7-10(14)16-12/h7H,2-6,8H2,1H3,(H4,13,14,15,16)
InChIKeyAEDJHRPUICUBOL-UHFFFAOYSA-N
MW296.40 g/mol
LogP-0.10
Rot. Bonds4

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

2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone (PubChem CID 857392) has the molecular formula C12H20N6OS and a molecular weight of 296.40 g/mol. Its IUPAC name is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
PubChem CID857392
Molecular FormulaC12H20N6OS
Molecular Weight296.40 g/mol
Exact Mass296.14
IUPAC Name2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone
SMILESCCN1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1
InChIInChI=1S/C12H20N6OS/c1-2-17-3-5-18(6-4-17)11(19)8-20-12-15-9(13)7-10(14)16-12/h7H,2-6,8H2,1H3,(H4,13,14,15,16)
InChIKeyAEDJHRPUICUBOL-UHFFFAOYSA-N
XLogP-0.10
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(E)-N,N-Diethyl-4-[(4-amino-6-chloro-2-pyrimidinyl)thio]-2-butenamide
CID 6475111
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
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)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-methylacetamide
CID 16345549
2-(4,6-Diaminopyrimidin-2-yl)sulfanylacetamide
CID 459830
2-(4,6-Diamino-pyrimidin-2-ylsulfanyl)-1-piperidin-1-yl-ethanone
CID 652687
N,N-Diethyl-2-[(4-Amino-6-chloro-2-pyrimidinyl)thio]acetamide
CID 470480
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-N-(1,1-dioxothiolan-3-yl)-N-ethylacetamide
CID 16332410
Tert-butyl 4-(6-amino-2-methylsulfanylpyrimidin-4-yl)piperazine-1-carboxylate
CID 172437793

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
The IUPAC name of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone (CID 857392) is 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone.
What is the SMILES notation for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
The canonical SMILES for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone is CCN1CCN(C(=O)CSc2nc(N)cc(N)n2)CC1.
What is the InChIKey of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
The InChIKey is AEDJHRPUICUBOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6OS/c1-2-17-3-5-18(6-4-17)11(19)8-20-12-15-9(13)7-10(14)16-12/h7H,2-6,8H2,1H3,(H4,13,14,15,16).
What are the key properties of 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone?
2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone has a molecular weight of 296.40 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,6-diaminopyrimidin-2-yl)sulfanyl-1-(4-ethylpiperazin-1-yl)ethanone is sourced from PubChem (CID 857392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).