4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C12H18ClN5O2S — CID 63924542

IUPAC4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCCC(Nc2nc(Cl)nc(N3CCCC3)n2)C1
InChIInChI=1S/C12H18ClN5O2S/c13-10-15-11(14-9-4-3-7-21(19,20)8-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17)
InChIKeyMPJFGEAZTKFEEX-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.11
Rot. Bonds3

About 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 63924542) has the molecular formula C12H18ClN5O2S and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID63924542
Molecular FormulaC12H18ClN5O2S
Molecular Weight331.83 g/mol
Exact Mass331.09
IUPAC Name4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCCC(Nc2nc(Cl)nc(N3CCCC3)n2)C1
InChIInChI=1S/C12H18ClN5O2S/c13-10-15-11(14-9-4-3-7-21(19,20)8-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17)
InChIKeyMPJFGEAZTKFEEX-UHFFFAOYSA-N
XLogP1.11
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.83
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine with MolForge

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Related Compounds

4-chloro-N-cycloheptyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62870590
4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 63924548
4-chloro-N-cyclopropyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 62869030
N-[(3R)-1,1-dioxothiolan-3-yl]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 35520657
4-chloro-N-(1,1-dioxothian-3-yl)-6-propoxy-1,3,5-triazin-2-amine
CID 63924174
4-chloro-N-(1,1-dioxothiolan-3-yl)-6-(1,2,4-triazol-1-yl)-1,3,5-triazin-2-amine
CID 62869890
4-chloro-N-(2,3-dihydro-1H-inden-2-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 10568388
N-(1,1-dioxothiolan-3-yl)-2-pyrrolidin-1-ylpyrimidin-4-amine
CID 112884026
N'-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)methanediamine;methane
CID 158442311
4,6-dichloro-N-cyclobutyl-1,3,5-triazin-2-amine
CID 62868732
N-(2-chlorophenyl)-1,1-dioxothian-3-amine
CID 63910258
2-(azepan-1-yl)-N-(1,1-dioxothiolan-3-yl)-6-phenylpyrimidin-4-amine
CID 112937542

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 63924542) is 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is O=S1(=O)CCCC(Nc2nc(Cl)nc(N3CCCC3)n2)C1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is MPJFGEAZTKFEEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2S/c13-10-15-11(14-9-4-3-7-21(19,20)8-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17).
What are the key properties of 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 331.83 g/mol, XLogP of 1.11, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-(1,1-dioxothian-3-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 63924542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).