2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile

C12H12N6 — CID 1249242

IUPAC2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile
SMILESCc1ccc(Nc2nc(N)nc(CC#N)n2)cc1
InChIInChI=1S/C12H12N6/c1-8-2-4-9(5-3-8)15-12-17-10(6-7-13)16-11(14)18-12/h2-5H,6H2,1H3,(H3,14,15,16,17,18)
InChIKeyDVWAHDZJNLUHIL-UHFFFAOYSA-N
MW240.27 g/mol
LogP1.57
Rot. Bonds3

About 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile

2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile (PubChem CID 1249242) has the molecular formula C12H12N6 and a molecular weight of 240.27 g/mol. Its IUPAC name is 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile
PubChem CID1249242
Molecular FormulaC12H12N6
Molecular Weight240.27 g/mol
Exact Mass240.11
IUPAC Name2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile
SMILESCc1ccc(Nc2nc(N)nc(CC#N)n2)cc1
InChIInChI=1S/C12H12N6/c1-8-2-4-9(5-3-8)15-12-17-10(6-7-13)16-11(14)18-12/h2-5H,6H2,1H3,(H3,14,15,16,17,18)
InChIKeyDVWAHDZJNLUHIL-UHFFFAOYSA-N
XLogP1.57
TPSA100.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile?
The IUPAC name of 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile (CID 1249242) is 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile.
What is the SMILES notation for 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile?
The canonical SMILES for 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile is Cc1ccc(Nc2nc(N)nc(CC#N)n2)cc1.
What is the InChIKey of 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile?
The InChIKey is DVWAHDZJNLUHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N6/c1-8-2-4-9(5-3-8)15-12-17-10(6-7-13)16-11(14)18-12/h2-5H,6H2,1H3,(H3,14,15,16,17,18).
What are the key properties of 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile?
2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile has a molecular weight of 240.27 g/mol, XLogP of 1.57, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-amino-6-(4-methylanilino)-1,3,5-triazin-2-yl]acetonitrile is sourced from PubChem (CID 1249242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).