2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile

C12H19ClN6 — CID 71727401

IUPAC2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)Nc1nc(Cl)nc(NC)n1
InChIInChI=1S/C12H19ClN6/c1-4-6-12(8-14,7-5-2)19-11-17-9(13)16-10(15-3)18-11/h4-7H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyFNJCNAZMZKCEJV-UHFFFAOYSA-N
MW282.78 g/mol
LogP2.84
Rot. Bonds7

About 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile

2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile (PubChem CID 71727401) has the molecular formula C12H19ClN6 and a molecular weight of 282.78 g/mol. Its IUPAC name is 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile.

Molecular Properties

Compound Name2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile
PubChem CID71727401
Molecular FormulaC12H19ClN6
Molecular Weight282.78 g/mol
Exact Mass282.14
IUPAC Name2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile
SMILESCCCC(C#N)(CCC)Nc1nc(Cl)nc(NC)n1
InChIInChI=1S/C12H19ClN6/c1-4-6-12(8-14,7-5-2)19-11-17-9(13)16-10(15-3)18-11/h4-7H2,1-3H3,(H2,15,16,17,18,19)
InChIKeyFNJCNAZMZKCEJV-UHFFFAOYSA-N
XLogP2.84
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.78
LogP ≤ 52.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile?
The IUPAC name of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile (CID 71727401) is 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile.
What is the SMILES notation for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile?
The canonical SMILES for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile is CCCC(C#N)(CCC)Nc1nc(Cl)nc(NC)n1.
What is the InChIKey of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile?
The InChIKey is FNJCNAZMZKCEJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19ClN6/c1-4-6-12(8-14,7-5-2)19-11-17-9(13)16-10(15-3)18-11/h4-7H2,1-3H3,(H2,15,16,17,18,19).
What are the key properties of 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile?
2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile has a molecular weight of 282.78 g/mol, XLogP of 2.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(methylamino)-1,3,5-triazin-2-yl]amino]-2-propylpentanenitrile is sourced from PubChem (CID 71727401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).