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

C12H18ClN5S — CID 80585655

IUPAC4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCC2CCCS2)nc(N2CCCC2)n1
InChIInChI=1S/C12H18ClN5S/c13-10-15-11(14-8-9-4-3-7-19-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17)
InChIKeyNGEARXJJJQVDKL-UHFFFAOYSA-N
MW299.83 g/mol
LogP2.43
Rot. Bonds4

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

4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine (PubChem CID 80585655) has the molecular formula C12H18ClN5S and a molecular weight of 299.83 g/mol. Its IUPAC name is 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine
PubChem CID80585655
Molecular FormulaC12H18ClN5S
Molecular Weight299.83 g/mol
Exact Mass299.10
IUPAC Name4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine
SMILESClc1nc(NCC2CCCS2)nc(N2CCCC2)n1
InChIInChI=1S/C12H18ClN5S/c13-10-15-11(14-8-9-4-3-7-19-9)17-12(16-10)18-5-1-2-6-18/h9H,1-8H2,(H,14,15,16,17)
InChIKeyNGEARXJJJQVDKL-UHFFFAOYSA-N
XLogP2.43
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.83
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

4-chloro-6-piperidin-1-yl-N-(thiolan-3-ylmethyl)-1,3,5-triazin-2-amine
CID 107297724
6-chloro-4-N-methyl-2-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80852504
N'-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)methanediamine;methane
CID 158442311
2-[(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)amino]-1-cyclopropylethanol
CID 63297460
6-chloro-2-N,2-N-diethyl-4-N-(thian-2-ylmethyl)-1,3,5-triazine-2,4-diamine
CID 80612589
4-chloro-N-(2,2-difluoroethyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 115408246
4-chloro-N-cyclopropyl-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 62869030
4-chloro-N-[(4-methylmorpholin-2-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 79071314
4-chloro-N-cycloheptyl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62870590
N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 114156794
N-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N'-cyclopropyl-N'-methylethane-1,2-diamine
CID 62980140
4-chloro-N-(2,2-dimethoxyethyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 106197165

Frequently Asked Questions

What is the IUPAC name of 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine (CID 80585655) is 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine is Clc1nc(NCC2CCCS2)nc(N2CCCC2)n1.
What is the InChIKey of 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine?
The InChIKey is NGEARXJJJQVDKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18ClN5S/c13-10-15-11(14-8-9-4-3-7-19-9)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-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine?
4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine has a molecular weight of 299.83 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6-pyrrolidin-1-yl-N-(thiolan-2-ylmethyl)-1,3,5-triazin-2-amine is sourced from PubChem (CID 80585655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).