N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine

C15H25N5O2S — CID 112858053

IUPACN-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine
SMILESCCN1CCN(c2cc(N(C)C3CCS(=O)(=O)C3)ncn2)CC1
InChIInChI=1S/C15H25N5O2S/c1-3-19-5-7-20(8-6-19)15-10-14(16-12-17-15)18(2)13-4-9-23(21,22)11-13/h10,12-13H,3-9,11H2,1-2H3
InChIKeyXACANKSOPHWFIC-UHFFFAOYSA-N
MW339.47 g/mol
LogP0.24
Rot. Bonds4

About N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine

N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine (PubChem CID 112858053) has the molecular formula C15H25N5O2S and a molecular weight of 339.47 g/mol. Its IUPAC name is N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine.

Molecular Properties

Compound NameN-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine
PubChem CID112858053
Molecular FormulaC15H25N5O2S
Molecular Weight339.47 g/mol
Exact Mass339.17
IUPAC NameN-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine
SMILESCCN1CCN(c2cc(N(C)C3CCS(=O)(=O)C3)ncn2)CC1
InChIInChI=1S/C15H25N5O2S/c1-3-19-5-7-20(8-6-19)15-10-14(16-12-17-15)18(2)13-4-9-23(21,22)11-13/h10,12-13H,3-9,11H2,1-2H3
InChIKeyXACANKSOPHWFIC-UHFFFAOYSA-N
XLogP0.24
TPSA69.64 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.47
LogP ≤ 50.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-piperidin-1-ylpyrimidin-4-amine
CID 112856051
N-(1,1-dioxothiolan-3-yl)-N-ethyl-6-(4-ethylpiperazin-1-yl)-2-methylpyrimidin-4-amine
CID 112870856
N-(1,1-dioxothiolan-3-yl)-2-(4-ethylpiperazin-1-yl)-N-methylpyridine-4-carboxamide
CID 109168738
N,N-diethyl-6-(4-ethylpiperazin-1-yl)pyrimidin-4-amine
CID 112858075
N-(1,1-dioxothiolan-3-yl)-N-methyl-6-(2-methyl-2,3-dihydroindol-1-yl)pyrimidin-4-amine
CID 112862147
ethyl 4-[6-[(1,1-dioxothiolan-3-yl)-methylamino]-2-methylpyrimidin-4-yl]piperazine-1-carboxylate
CID 112874583
6-(4-acetylpiperazin-1-yl)-N-(1,1-dioxothiolan-3-yl)-N-methylpyrimidine-4-carboxamide
CID 109345883
N-butyl-6-[(1,1-dioxothiolan-3-yl)-methylamino]pyrimidine-4-carboxamide
CID 109340046
4-N-(1-ethylpiperidin-4-yl)-4-N-methylpyrimidine-4,6-diamine
CID 80820622
1-ethyl-4-[6-(4-ethyl-1,4-diazepan-1-yl)pyrimidin-4-yl]-1,4-diazepane
CID 166231873
4-N-(1,1-dioxothiolan-3-yl)-6-N-(2-ethoxyphenyl)-4-N-methylpyrimidine-4,6-diamine
CID 112862118
6-[(1,1-dioxothiolan-3-yl)-methylamino]-N-prop-2-enylpyrimidine-4-carboxamide
CID 109339657

Frequently Asked Questions

What is the IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine?
The IUPAC name of N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine (CID 112858053) is N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine.
What is the SMILES notation for N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine?
The canonical SMILES for N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine is CCN1CCN(c2cc(N(C)C3CCS(=O)(=O)C3)ncn2)CC1.
What is the InChIKey of N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine?
The InChIKey is XACANKSOPHWFIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O2S/c1-3-19-5-7-20(8-6-19)15-10-14(16-12-17-15)18(2)13-4-9-23(21,22)11-13/h10,12-13H,3-9,11H2,1-2H3.
What are the key properties of N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine?
N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine has a molecular weight of 339.47 g/mol, XLogP of 0.24, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,1-dioxothiolan-3-yl)-6-(4-ethylpiperazin-1-yl)-N-methylpyrimidin-4-amine is sourced from PubChem (CID 112858053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).