2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

C16H22N6O4S2 — CID 24571751

IUPAC2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C16H22N6O4S2/c1-10-8-13(17)19-16(18-10)27-9-14(23)21-4-6-22(7-5-21)28(24,25)15-11(2)20-26-12(15)3/h8H,4-7,9H2,1-3H3,(H2,17,18,19)
InChIKeyXXTMQRCMLXGIKJ-UHFFFAOYSA-N
MW426.52 g/mol
LogP0.60
Rot. Bonds5

About 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone

2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (PubChem CID 24571751) has the molecular formula C16H22N6O4S2 and a molecular weight of 426.52 g/mol. Its IUPAC name is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
PubChem CID24571751
Molecular FormulaC16H22N6O4S2
Molecular Weight426.52 g/mol
Exact Mass426.11
IUPAC Name2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
SMILESCc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1
InChIInChI=1S/C16H22N6O4S2/c1-10-8-13(17)19-16(18-10)27-9-14(23)21-4-6-22(7-5-21)28(24,25)15-11(2)20-26-12(15)3/h8H,4-7,9H2,1-3H3,(H2,17,18,19)
InChIKeyXXTMQRCMLXGIKJ-UHFFFAOYSA-N
XLogP0.60
TPSA135.52 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.52
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-(4-methylphenyl)sulfanylethanone
CID 9151130
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[(5-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]ethanone
CID 24602030
2-(2,4-difluorophenyl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 18093106
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-[[5-[(E)-2-(5-methylfuran-2-yl)ethenyl]-1H-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 24619432
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-(azocan-1-yl)ethanone
CID 51073353
2-[(5,6-difluoro-1H-benzimidazol-2-yl)sulfanyl]-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 55532814
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one
CID 17455988
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone
CID 3345472
3-amino-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]butan-1-one;hydrochloride
CID 119694733
ethyl 4-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-4-oxobutanoate
CID 9151213
1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-3-(3,5-dimethylpyrazol-1-yl)propan-1-one
CID 30796822
ethyl 2-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]-2-oxoacetate
CID 110328637

Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The IUPAC name of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone (CID 24571751) is 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone.
What is the SMILES notation for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The canonical SMILES for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is Cc1cc(N)nc(SCC(=O)N2CCN(S(=O)(=O)c3c(C)noc3C)CC2)n1.
What is the InChIKey of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
The InChIKey is XXTMQRCMLXGIKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N6O4S2/c1-10-8-13(17)19-16(18-10)27-9-14(23)21-4-6-22(7-5-21)28(24,25)15-11(2)20-26-12(15)3/h8H,4-7,9H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone?
2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone has a molecular weight of 426.52 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-6-methylpyrimidin-2-yl)sulfanyl-1-[4-[(3,5-dimethyl-1,2-oxazol-4-yl)sulfonyl]piperazin-1-yl]ethanone is sourced from PubChem (CID 24571751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).