[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

C16H25N5O3S — CID 109367326

IUPAC[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(NC3CCS(=O)(=O)C3)nc(C)n2)CC1
InChIInChI=1S/C16H25N5O3S/c1-3-20-5-7-21(8-6-20)16(22)14-10-15(18-12(2)17-14)19-13-4-9-25(23,24)11-13/h10,13H,3-9,11H2,1-2H3,(H,17,18,19)
InChIKeyOHDLVHFBVLDEBP-UHFFFAOYSA-N
MW367.48 g/mol
LogP0.16
Rot. Bonds4

About [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone

[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (PubChem CID 109367326) has the molecular formula C16H25N5O3S and a molecular weight of 367.48 g/mol. Its IUPAC name is [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
PubChem CID109367326
Molecular FormulaC16H25N5O3S
Molecular Weight367.48 g/mol
Exact Mass367.17
IUPAC Name[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
SMILESCCN1CCN(C(=O)c2cc(NC3CCS(=O)(=O)C3)nc(C)n2)CC1
InChIInChI=1S/C16H25N5O3S/c1-3-20-5-7-21(8-6-20)16(22)14-10-15(18-12(2)17-14)19-13-4-9-25(23,24)11-13/h10,13H,3-9,11H2,1-2H3,(H,17,18,19)
InChIKeyOHDLVHFBVLDEBP-UHFFFAOYSA-N
XLogP0.16
TPSA95.50 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.48
LogP ≤ 50.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone with MolForge

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Related Compounds

[2-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109302550
[6-(tert-butylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367340
(4-ethylpiperazin-1-yl)-[2-methyl-6-(2-methylpropylamino)pyrimidin-4-yl]methanone
CID 109361944
[6-(benzylamino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367301
6-[(1,1-dioxothiolan-3-yl)amino]-N-[(4-fluorophenyl)methyl]-2-methylpyrimidine-4-carboxamide
CID 109369864
N-(2,5-dimethylphenyl)-6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidine-4-carboxamide
CID 109372398
[6-[(1,1-dioxothiolan-3-yl)amino]pyrimidin-4-yl]-piperidin-1-ylmethanone
CID 109341660
[6-(2,3-dimethylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367363
(4-ethylpiperazin-1-yl)-[2-methyl-6-[(2-methylphenyl)methylamino]pyrimidin-4-yl]methanone
CID 109367302
[6-(2-chloroanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367377
(4-ethylpiperazin-1-yl)-[6-(3-methoxypropylamino)-2-methylpyrimidin-4-yl]methanone
CID 109364994
[6-(4-chloro-2-methylanilino)-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone
CID 109367382

Frequently Asked Questions

What is the IUPAC name of [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The IUPAC name of [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone (CID 109367326) is [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone.
What is the SMILES notation for [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The canonical SMILES for [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is CCN1CCN(C(=O)c2cc(NC3CCS(=O)(=O)C3)nc(C)n2)CC1.
What is the InChIKey of [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
The InChIKey is OHDLVHFBVLDEBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N5O3S/c1-3-20-5-7-21(8-6-20)16(22)14-10-15(18-12(2)17-14)19-13-4-9-25(23,24)11-13/h10,13H,3-9,11H2,1-2H3,(H,17,18,19).
What are the key properties of [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone?
[6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone has a molecular weight of 367.48 g/mol, XLogP of 0.16, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [6-[(1,1-dioxothiolan-3-yl)amino]-2-methylpyrimidin-4-yl]-(4-ethylpiperazin-1-yl)methanone is sourced from PubChem (CID 109367326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).