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

C12H20N6O2S — CID 80796824

IUPAC2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2CCS(=O)(=O)C2)nc(N2CCCC2)n1
InChIInChI=1S/C12H20N6O2S/c13-10-15-11(14-7-9-3-6-21(19,20)8-9)17-12(16-10)18-4-1-2-5-18/h9H,1-8H2,(H3,13,14,15,16,17)
InChIKeyUZLFSYXORJLGHK-UHFFFAOYSA-N
MW312.40 g/mol
LogP-0.10
Rot. Bonds4

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

2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 80796824) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID80796824
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2CCS(=O)(=O)C2)nc(N2CCCC2)n1
InChIInChI=1S/C12H20N6O2S/c13-10-15-11(14-7-9-3-6-21(19,20)8-9)17-12(16-10)18-4-1-2-5-18/h9H,1-8H2,(H3,13,14,15,16,17)
InChIKeyUZLFSYXORJLGHK-UHFFFAOYSA-N
XLogP-0.10
TPSA114.10 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.40
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 81042418
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-ethoxy-1,3,5-triazine-2,4-diamine
CID 80822880
2-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80770376
2-N-[(1-ethylpyrrolidin-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80773177
2-N-[4-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]butyl]-1,3,5-triazine-2,4,6-triamine
CID 139460803
4-hydrazinyl-N-[(1-methylpyrrolidin-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80899693
2-N-(cyclopentylmethyl)-4-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80772042
2-N-(cyclobutylmethyl)-4-N-methyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80783502
2-N-(2-methylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80769665
2-N-(2-methylsulfonylethyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80791674
2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-N-methylacetamide
CID 80784562
4-N-[(4-ethylcyclohexyl)methyl]-2-N-propan-2-yl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 142023617

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 80796824) is 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Nc1nc(NCC2CCS(=O)(=O)C2)nc(N2CCCC2)n1.
What is the InChIKey of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is UZLFSYXORJLGHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c13-10-15-11(14-7-9-3-6-21(19,20)8-9)17-12(16-10)18-4-1-2-5-18/h9H,1-8H2,(H3,13,14,15,16,17).
What are the key properties of 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 312.40 g/mol, XLogP of -0.10, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 80796824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).