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

C12H18ClN5O2S — CID 62862840

IUPAC4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C12H18ClN5O2S/c13-10-15-11(14-9-3-7-21(19,20)8-4-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17)
InChIKeyKNSXJFKFQZUCJP-UHFFFAOYSA-N
MW331.83 g/mol
LogP1.11
Rot. Bonds3

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

4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 62862840) has the molecular formula C12H18ClN5O2S and a molecular weight of 331.83 g/mol. Its IUPAC name is 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID62862840
Molecular FormulaC12H18ClN5O2S
Molecular Weight331.83 g/mol
Exact Mass331.09
IUPAC Name4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESO=S1(=O)CCC(Nc2nc(Cl)nc(N3CCCC3)n2)CC1
InChIInChI=1S/C12H18ClN5O2S/c13-10-15-11(14-9-3-7-21(19,20)8-4-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17)
InChIKeyKNSXJFKFQZUCJP-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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 62862840) is 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is O=S1(=O)CCC(Nc2nc(Cl)nc(N3CCCC3)n2)CC1.
What is the InChIKey of 4-chloro-N-(1,1-dioxothian-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is KNSXJFKFQZUCJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5O2S/c13-10-15-11(14-9-3-7-21(19,20)8-4-9)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-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-(1,1-dioxothian-4-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-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 62862840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).