4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine

C16H20N6 — CID 89260655

IUPAC4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine
SMILESC/C=C(\C=N\C)c1nc(C)nc(Nc2cc(N)ccc2C)n1
InChIInChI=1S/C16H20N6/c1-5-12(9-18-4)15-19-11(3)20-16(22-15)21-14-8-13(17)7-6-10(14)2/h5-9H,17H2,1-4H3,(H,19,20,21,22)/b12-5+,18-9+
InChIKeyGNRXAXYWCIXFIW-KXWWJACNSA-N
MW296.38 g/mol
LogP2.92
Rot. Bonds4

About 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine

4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine (PubChem CID 89260655) has the molecular formula C16H20N6 and a molecular weight of 296.38 g/mol. Its IUPAC name is 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine.

Molecular Properties

Compound Name4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine
PubChem CID89260655
Molecular FormulaC16H20N6
Molecular Weight296.38 g/mol
Exact Mass296.17
IUPAC Name4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine
SMILESC/C=C(\C=N\C)c1nc(C)nc(Nc2cc(N)ccc2C)n1
InChIInChI=1S/C16H20N6/c1-5-12(9-18-4)15-19-11(3)20-16(22-15)21-14-8-13(17)7-6-10(14)2/h5-9H,17H2,1-4H3,(H,19,20,21,22)/b12-5+,18-9+
InChIKeyGNRXAXYWCIXFIW-KXWWJACNSA-N
XLogP2.92
TPSA89.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.38
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-N-[4-(cyclohexen-1-yl)-6-methyl-1,3,5-triazin-2-yl]-4-methylbenzene-1,3-diamine
CID 123601431
4-methyl-3-N-[4-(2H-pyrimidin-1-yl)pyrimidin-2-yl]benzene-1,3-diamine
CID 68691254
3-N-[4-[5-(2-fluoroethoxy)-3-pyridinyl]pyrimidin-2-yl]-4-methylbenzene-1,3-diamine
CID 59487106
2-N-(5-iodo-2-methylphenyl)-1,3,5-triazine-2,4-diamine
CID 2730318
4-(5-amino-2-methylanilino)benzonitrile
CID 62588662
4-methyl-3-N-[4-(5-morpholin-4-yl-3-pyridinyl)pyrimidin-2-yl]benzene-1,3-diamine
CID 59198045
4-methyl-3-(methyliminomethyl)aniline
CID 143899892
4-N-(2,5-dimethylphenyl)-2,5-dimethylpyrimidine-4,6-diamine
CID 80763496
3-N-(2,5-dimethylphenyl)-1H-1,2,4-triazole-3,5-diamine
CID 100786207
4-methyl-3-N-(3-methylphenyl)benzene-1,3-diamine
CID 62588854
6-chloro-2-N-(2,5-dimethylphenyl)pyridine-2,4-diamine
CID 114070533
2-N-(2,5-dimethylphenyl)-6-propoxy-1,3,5-triazine-2,4-diamine
CID 80763432

Frequently Asked Questions

What is the IUPAC name of 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine?
The IUPAC name of 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine (CID 89260655) is 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine.
What is the SMILES notation for 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine?
The canonical SMILES for 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine is C/C=C(\C=N\C)c1nc(C)nc(Nc2cc(N)ccc2C)n1.
What is the InChIKey of 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine?
The InChIKey is GNRXAXYWCIXFIW-KXWWJACNSA-N. The full InChI is InChI=1S/C16H20N6/c1-5-12(9-18-4)15-19-11(3)20-16(22-15)21-14-8-13(17)7-6-10(14)2/h5-9H,17H2,1-4H3,(H,19,20,21,22)/b12-5+,18-9+.
What are the key properties of 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine?
4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine has a molecular weight of 296.38 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-3-N-[4-methyl-6-[(E)-1-methyliminobut-2-en-2-yl]-1,3,5-triazin-2-yl]benzene-1,3-diamine is sourced from PubChem (CID 89260655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).