4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

C12H16ClN5 — CID 114156802

IUPAC4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESC#CCC(C)Nc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H16ClN5/c1-3-6-9(2)14-11-15-10(13)16-12(17-11)18-7-4-5-8-18/h1,9H,4-8H2,2H3,(H,14,15,16,17)
InChIKeyLTYPRUYNUFLSPQ-UHFFFAOYSA-N
MW265.75 g/mol
LogP1.95
Rot. Bonds4

About 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine

4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (PubChem CID 114156802) has the molecular formula C12H16ClN5 and a molecular weight of 265.75 g/mol. Its IUPAC name is 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.

Molecular Properties

Compound Name4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
PubChem CID114156802
Molecular FormulaC12H16ClN5
Molecular Weight265.75 g/mol
Exact Mass265.11
IUPAC Name4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
SMILESC#CCC(C)Nc1nc(Cl)nc(N2CCCC2)n1
InChIInChI=1S/C12H16ClN5/c1-3-6-9(2)14-11-15-10(13)16-12(17-11)18-7-4-5-8-18/h1,9H,4-8H2,2H3,(H,14,15,16,17)
InChIKeyLTYPRUYNUFLSPQ-UHFFFAOYSA-N
XLogP1.95
TPSA53.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
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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Related Compounds

4-chloro-N-(5-methylhexan-2-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 63925934
2-N-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-N,1-N-dimethylpropane-1,2-diamine
CID 82949836
4-chloro-N-(1-methylsulfonylpropan-2-yl)-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 64644222
4-chloro-6-imidazol-1-yl-N-pent-4-yn-2-yl-1,3,5-triazin-2-amine
CID 114156803
4-chloro-6-pyrrolidin-1-yl-N-(1-thiophen-2-ylpropan-2-yl)-1,3,5-triazin-2-amine
CID 63292587
4-chloro-N-octan-4-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 106028150
4-chloro-N-(5-methylhexan-2-yl)-6-morpholin-4-yl-1,3,5-triazin-2-amine
CID 63925326
2-N-(4-chloro-6-pyrrolidin-1-yl-1,3,5-triazin-2-yl)-1-N,1-N,3-trimethylbutane-1,2-diamine
CID 62865148
4-chloro-N-(2-methylbut-3-yn-2-yl)-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 114156702
4-chloro-6-morpholin-4-yl-N-propan-2-yl-1,3,5-triazin-2-amine
CID 759895
N-propan-2-yl-4,6-dipyrrolidin-1-yl-1,3,5-triazin-2-amine
CID 623866
N-but-2-ynyl-4-chloro-6-piperidin-1-yl-1,3,5-triazin-2-amine
CID 114156794

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The IUPAC name of 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine (CID 114156802) is 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine.
What is the SMILES notation for 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The canonical SMILES for 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is C#CCC(C)Nc1nc(Cl)nc(N2CCCC2)n1.
What is the InChIKey of 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
The InChIKey is LTYPRUYNUFLSPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClN5/c1-3-6-9(2)14-11-15-10(13)16-12(17-11)18-7-4-5-8-18/h1,9H,4-8H2,2H3,(H,14,15,16,17).
What are the key properties of 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine?
4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine has a molecular weight of 265.75 g/mol, XLogP of 1.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-pent-4-yn-2-yl-6-pyrrolidin-1-yl-1,3,5-triazin-2-amine is sourced from PubChem (CID 114156802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).