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

C12H20N6O2S — CID 81042418

IUPAC2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2CCCS2(=O)=O)nc(N2CCCC2)n1
InChIInChI=1S/C12H20N6O2S/c13-10-15-11(14-8-9-4-3-7-21(9,19)20)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H3,13,14,15,16,17)
InChIKeyHGHMJDHAJUVXAN-UHFFFAOYSA-N
MW312.40 g/mol
LogP0.04
Rot. Bonds4

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

2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (PubChem CID 81042418) has the molecular formula C12H20N6O2S and a molecular weight of 312.40 g/mol. Its IUPAC name is 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
PubChem CID81042418
Molecular FormulaC12H20N6O2S
Molecular Weight312.40 g/mol
Exact Mass312.14
IUPAC Name2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
SMILESNc1nc(NCC2CCCS2(=O)=O)nc(N2CCCC2)n1
InChIInChI=1S/C12H20N6O2S/c13-10-15-11(14-8-9-4-3-7-21(9,19)20)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H3,13,14,15,16,17)
InChIKeyHGHMJDHAJUVXAN-UHFFFAOYSA-N
XLogP0.04
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 ≤ 50.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[(1,1-dioxothiolan-3-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80796824
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-dimethyl-1,3,5-triazine-2,4,6-triamine
CID 81047209
4-N-[(1,1-dioxothiolan-2-yl)methyl]-2-N,2-N-diethyl-1,3,5-triazine-2,4,6-triamine
CID 81042433
2-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80770376
4-N-[(1,1-dioxothiolan-2-yl)methyl]pyrimidine-2,4,6-triamine
CID 81046481
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
6-chloro-2-N-[(1,1-dioxothiolan-2-yl)methyl]-4-N-ethyl-1,3,5-triazine-2,4-diamine
CID 81047139
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-N-(2-methoxy-2-methylpropyl)-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 104767252
2-[(4-amino-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-N-methylacetamide
CID 80784562

Frequently Asked Questions

What is the IUPAC name of 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The IUPAC name of 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine (CID 81042418) is 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is Nc1nc(NCC2CCCS2(=O)=O)nc(N2CCCC2)n1.
What is the InChIKey of 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
The InChIKey is HGHMJDHAJUVXAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6O2S/c13-10-15-11(14-8-9-4-3-7-21(9,19)20)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H3,13,14,15,16,17).
What are the key properties of 2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine?
2-N-[(1,1-dioxothiolan-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine has a molecular weight of 312.40 g/mol, XLogP of 0.04, 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-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 81042418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).