4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine

C12H20N6S — CID 80795140

IUPAC4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(N2CCCC2)nc(N2CCCSCC2)n1
InChIInChI=1S/C12H20N6S/c13-10-14-11(17-4-1-2-5-17)16-12(15-10)18-6-3-8-19-9-7-18/h1-9H2,(H2,13,14,15,16)
InChIKeyHSOIOMISNNKDLE-UHFFFAOYSA-N
MW280.40 g/mol
LogP1.00
Rot. Bonds2

About 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine

4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine (PubChem CID 80795140) has the molecular formula C12H20N6S and a molecular weight of 280.40 g/mol. Its IUPAC name is 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine
PubChem CID80795140
Molecular FormulaC12H20N6S
Molecular Weight280.40 g/mol
Exact Mass280.15
IUPAC Name4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine
SMILESNc1nc(N2CCCC2)nc(N2CCCSCC2)n1
InChIInChI=1S/C12H20N6S/c13-10-14-11(17-4-1-2-5-17)16-12(15-10)18-6-3-8-19-9-7-18/h1-9H2,(H2,13,14,15,16)
InChIKeyHSOIOMISNNKDLE-UHFFFAOYSA-N
XLogP1.00
TPSA71.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 51.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

4-(azepan-1-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 80764187
4-(1-oxo-1,4-thiazinan-4-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80805197
2,4,6-tri(piperidin-1-yl)-1,3,5-triazine
CID 2827031
4-(azocan-1-yl)-6-chloro-1,3,5-triazin-2-amine
CID 80764933
4-(4-methylazepan-1-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 80834390
4-piperidin-1-yl-6-pyrazol-1-yl-1,3,5-triazin-2-amine
CID 80765065
2-methyl-4-(1,4-thiazepan-4-yl)-1H-imidazol-5-amine
CID 82234699
4-cyclopentyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 55251303
2-N-ethyl-6-pyrrolidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80770376
4-N,4-N-diethyl-6-piperidin-1-yl-1,3,5-triazine-2,4-diamine
CID 80767241
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-N-propyl-6-(1,4-thiazepan-4-yl)pyrimidine-2,4-diamine
CID 80796760

Frequently Asked Questions

What is the IUPAC name of 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine (CID 80795140) is 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine is Nc1nc(N2CCCC2)nc(N2CCCSCC2)n1.
What is the InChIKey of 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine?
The InChIKey is HSOIOMISNNKDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20N6S/c13-10-14-11(17-4-1-2-5-17)16-12(15-10)18-6-3-8-19-9-7-18/h1-9H2,(H2,13,14,15,16).
What are the key properties of 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine?
4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine has a molecular weight of 280.40 g/mol, XLogP of 1.00, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-pyrrolidin-1-yl-6-(1,4-thiazepan-4-yl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80795140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).