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

C11H17ClN6 — CID 117059331

IUPAC2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile
SMILESCCC(C#N)CNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C11H17ClN6/c1-4-8(5-13)6-14-10-16-9(12)17-11(18-10)15-7(2)3/h7-8H,4,6H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyLCMLJMRMIZJOTC-UHFFFAOYSA-N
MW268.75 g/mol
LogP2.31
Rot. Bonds6

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

2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile (PubChem CID 117059331) has the molecular formula C11H17ClN6 and a molecular weight of 268.75 g/mol. Its IUPAC name is 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile.

Molecular Properties

Compound Name2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile
PubChem CID117059331
Molecular FormulaC11H17ClN6
Molecular Weight268.75 g/mol
Exact Mass268.12
IUPAC Name2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile
SMILESCCC(C#N)CNc1nc(Cl)nc(NC(C)C)n1
InChIInChI=1S/C11H17ClN6/c1-4-8(5-13)6-14-10-16-9(12)17-11(18-10)15-7(2)3/h7-8H,4,6H2,1-3H3,(H2,14,15,16,17,18)
InChIKeyLCMLJMRMIZJOTC-UHFFFAOYSA-N
XLogP2.31
TPSA86.52 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.75
LogP ≤ 52.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

6-chloro-4-N-(2-methylpropyl)-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 12539649
3-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]-3-methylbutanenitrile
CID 117059335
2-[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]ethanethiol
CID 21434513
2-N-butan-2-yl-6-chloro-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80766369
4-chloro-6-methyl-N-propan-2-yl-1,3,5-triazin-2-amine
CID 110190836
6-chloro-2-N-(3-methylpentan-2-yl)-4-N-propyl-1,3,5-triazine-2,4-diamine
CID 80803496
6-chloro-2-N,4-N-diethyl-(1,3,5-15N3)1,3,5-triazine-2,4-diamine
CID 91927796
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 19377260
6-chloro-2-N,4-N-diethyl-1,3,5-triazine-2,4-diamine
CID 5216
6-chloro-4-N-[(6-chloro-3-pyridinyl)methyl]-2-N-propan-2-yl-1,3,5-triazine-2,4-diamine
CID 56654219
CID 11703560
CID 11703560
[4-(ethylamino)-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]-methylcyanamide
CID 910908

Frequently Asked Questions

What is the IUPAC name of 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile?
The IUPAC name of 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile (CID 117059331) is 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile.
What is the SMILES notation for 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile?
The canonical SMILES for 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile is CCC(C#N)CNc1nc(Cl)nc(NC(C)C)n1.
What is the InChIKey of 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile?
The InChIKey is LCMLJMRMIZJOTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17ClN6/c1-4-8(5-13)6-14-10-16-9(12)17-11(18-10)15-7(2)3/h7-8H,4,6H2,1-3H3,(H2,14,15,16,17,18).
What are the key properties of 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile?
2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile has a molecular weight of 268.75 g/mol, XLogP of 2.31, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[4-chloro-6-(propan-2-ylamino)-1,3,5-triazin-2-yl]amino]methyl]butanenitrile is sourced from PubChem (CID 117059331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).