3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile

C11H17ClN6 — CID 117059335

IUPAC3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
SMILESCC(C)Nc1nc(Cl)nc(NC(C)(C)CC#N)n1
InChIInChI=1S/C11H17ClN6/c1-7(2)14-9-15-8(12)16-10(17-9)18-11(3,4)5-6-13/h7H,5H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyBREVKKAPEOPDOE-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.45
Rot. Bonds5

About 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile

3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile (PubChem CID 117059335) has the molecular formula C11H17ClN6 and a molecular weight of 268.75 g/mol. Its IUPAC name is 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile.

Molecular Properties

Compound Name3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
PubChem CID117059335
Molecular FormulaC11H17ClN6
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
SMILESCC(C)Nc1nc(Cl)nc(NC(C)(C)CC#N)n1
InChIInChI=1S/C11H17ClN6/c1-7(2)14-9-15-8(12)16-10(17-9)18-11(3,4)5-6-13/h7H,5H2,1-4H3,(H2,14,15,16,17,18)
InChIKeyBREVKKAPEOPDOE-UHFFFAOYSA-N
XLogP2.45
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
The IUPAC name of 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile (CID 117059335) is 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile.
What is the SMILES notation for 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
The canonical SMILES for 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile is CC(C)Nc1nc(Cl)nc(NC(C)(C)CC#N)n1.
What is the InChIKey of 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
The InChIKey is BREVKKAPEOPDOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6/c1-7(2)14-9-15-8(12)16-10(17-9)18-11(3,4)5-6-13/h7H,5H2,1-4H3,(H2,14,15,16,17,18).
What are the key properties of 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile?
3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile has a molecular weight of 268.75 g/mol, XLogP of 2.45, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile is sourced from PubChem (CID 117059335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).