1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

C16H25N5O3S — CID 112914842

IUPAC1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N(C)C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C16H25N5O3S/c1-12-10-15(21-7-5-20(6-8-21)13(2)22)18-16(17-12)19(3)14-4-9-25(23,24)11-14/h10,14H,4-9,11H2,1-3H3
InChIKeyADCORXOQUSIUNN-UHFFFAOYSA-N
MW367.48 g/mol
LogP0.08
Rot. Bonds3

About 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone

1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (PubChem CID 112914842) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
PubChem CID112914842
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
SMILESCC(=O)N1CCN(c2cc(C)nc(N(C)C3CCS(=O)(=O)C3)n2)CC1
InChIInChI=1S/C16H25N5O3S/c1-12-10-15(21-7-5-20(6-8-21)13(2)22)18-16(17-12)19(3)14-4-9-25(23,24)11-14/h10,14H,4-9,11H2,1-3H3
InChIKeyADCORXOQUSIUNN-UHFFFAOYSA-N
XLogP0.08
TPSA86.71 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone with MolForge

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Related Compounds

2-N,4-N-bis(1,1-dioxothiolan-3-yl)-2-N,4-N,6-trimethylpyrimidine-2,4-diamine
CID 112921910
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carbothioamide
CID 107546694
6-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109345883
ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112874583
5-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrazine-2-carboxamide
CID 109279189
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N,N-dipropylpyrimidine-4-carboxamide
CID 109331431
4-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyridine-2-carboxamide
CID 109209169
N-cycloheptyl-2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidine-4-carboxamide
CID 109331425
2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methyl-N-propylpyrimidine-4-carboxamide
CID 109319105
1-[4-[5-[(1,1-dioxothiolan-3-yl)-methylamino]pyridine-3-carbonyl]piperazin-1-yl]ethanone
CID 109231046
1-[4-[2-(dipropylamino)-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone
CID 112914871
N-(1,1-dioxothiolan-3-yl)-N-methyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-amine
CID 112896174

Frequently Asked Questions

What is the IUPAC name of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The IUPAC name of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone (CID 112914842) is 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The canonical SMILES for 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is CC(=O)N1CCN(c2cc(C)nc(N(C)C3CCS(=O)(=O)C3)n2)CC1.
What is the InChIKey of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
The InChIKey is ADCORXOQUSIUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-12-10-15(21-7-5-20(6-8-21)13(2)22)18-16(17-12)19(3)14-4-9-25(23,24)11-14/h10,14H,4-9,11H2,1-3H3.
What are the key properties of 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone?
1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone has a molecular weight of 367.48 g/mol, XLogP of 0.08, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[2-[(1,1-dioxothiolan-3-yl)-methylamino]-6-methylpyrimidin-4-yl]piperazin-1-yl]ethanone is sourced from PubChem (CID 112914842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).