N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine

C12H16ClN5 — CID 114156794

IUPACN-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESCC#CCNc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H16ClN5/c1-2-3-7-14-11-15-10(13)16-12(17-11)18-8-5-4-6-9-18/h4-9H2,1H3,(H,14,15,16,17)
InChIKeySZTWEDOABURTGX-UHFFFAOYSA-N
MW265.75 g/mol
LogP1.95
Rot. Bonds3

About N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine

N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 114156794) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound NameN-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
PubChem CID114156794
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC NameN-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
SMILESCC#CCNc1nc(Cl)nc(N2CCCCC2)n1
InChIInChI=1S/C12H16ClN5/c1-2-3-7-14-11-15-10(13)16-12(17-11)18-8-5-4-6-9-18/h4-9H2,1H3,(H,14,15,16,17)
InChIKeySZTWEDOABURTGX-UHFFFAOYSA-N
XLogP1.95
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.75
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

N'-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)methanediamine;methane
CID 158442311
4-chloro-N-(3-methylbut-2-enyl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 106197256
4-chloro-N-(2-methylbut-3-yn-2-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 114156702
N-(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870217
4-chloro-N-(2,2-difluoroethyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 115408246
4-chloro-N-(2,2-dimethoxyethyl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 106197165
2-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]-N,N-dimethylacetamide
CID 62862989
5-[(4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-yl)amino]pentan-1-ol
CID 107318317
N-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-N',N'-diethylethane-1,2-diamine
CID 62870216
N-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-N',N',2,2-tetramethylpropane-1,3-diamine
CID 62869546
4-chloro-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 62865334
N-(2-butoxyethyl)-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 62863300

Frequently Asked Questions

What is the IUPAC name of N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine (CID 114156794) is N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine is CC#CCNc1nc(Cl)nc(N2CCCCC2)n1.
What is the InChIKey of N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is SZTWEDOABURTGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-2-3-7-14-11-15-10(13)16-12(17-11)18-8-5-4-6-9-18/h4-9H2,1H3,(H,14,15,16,17).
What are the key properties of N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine?
N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 265.75 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 114156794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).