2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine

C11H15N7O2S — CID 80772132

IUPAC2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NC2CCS(=O)(=O)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C11H15N7O2S/c1-12-9-15-10(14-8-2-5-21(19,20)6-8)17-11(16-9)18-4-3-13-7-18/h3-4,7-8H,2,5-6H2,1H3,(H2,12,14,15,16,17)
InChIKeySHVASEMGAZOIJG-UHFFFAOYSA-N
MW309.36 g/mol
LogP-0.30
Rot. Bonds4

About 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine

2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine (PubChem CID 80772132) has the molecular formula C11H15N7O2S and a molecular weight of 309.36 g/mol. Its IUPAC name is 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
PubChem CID80772132
Molecular FormulaC11H15N7O2S
Molecular Weight309.36 g/mol
Exact Mass309.10
IUPAC Name2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
SMILESCNc1nc(NC2CCS(=O)(=O)C2)nc(-n2ccnc2)n1
InChIInChI=1S/C11H15N7O2S/c1-12-9-15-10(14-8-2-5-21(19,20)6-8)17-11(16-9)18-4-3-13-7-18/h3-4,7-8H,2,5-6H2,1H3,(H2,12,14,15,16,17)
InChIKeySHVASEMGAZOIJG-UHFFFAOYSA-N
XLogP-0.30
TPSA114.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.36
LogP ≤ 5-0.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine with MolForge

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Related Compounds

3-[[4-imidazol-1-yl-6-(methylamino)-1,3,5-triazin-2-yl]amino]cyclobutan-1-ol
CID 80855550
2-N-(3,3-dimethylcyclopentyl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 114542122
N-cyclobutyl-4-hydrazinyl-6-imidazol-1-yl-1,3,5-triazin-2-amine
CID 80918567
2-N-(cyclobutylmethyl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine
CID 80783009
4-hydrazinyl-6-imidazol-1-yl-N-(4-methylcyclohexyl)-1,3,5-triazin-2-amine
CID 80938412
4-(4,4-dimethylpiperidin-1-yl)-6-imidazol-1-yl-N-methyl-1,3,5-triazin-2-amine
CID 80807554
N-(1,1-dioxothiolan-3-yl)-4-hydrazinyl-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 80912949
4-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-6-imidazol-1-yl-N-methyl-1,3,5-triazin-2-amine
CID 115563016
N-[(4-imidazol-1-ylphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 43222635
4-N-ethyl-6-imidazol-1-yl-2-N-(thiolan-3-yl)-1,3,5-triazine-2,4-diamine
CID 103065340
4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869890
6-imidazol-1-yl-4-N-methyl-2-N-(pyridin-4-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80771615

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine (CID 80772132) is 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine is CNc1nc(NC2CCS(=O)(=O)C2)nc(-n2ccnc2)n1.
What is the InChIKey of 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine?
The InChIKey is SHVASEMGAZOIJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O2S/c1-12-9-15-10(14-8-2-5-21(19,20)6-8)17-11(16-9)18-4-3-13-7-18/h3-4,7-8H,2,5-6H2,1H3,(H2,12,14,15,16,17).
What are the key properties of 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine?
2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine has a molecular weight of 309.36 g/mol, XLogP of -0.30, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxothiolan-3-yl)-6-imidazol-1-yl-4-N-methyl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80772132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).