2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

C18H20N8 — CID 138486963

IUPAC2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(/C=N/Nc2nc(N)nc(N/N=C/C3=CCCC=C3)n2)cc1
InChIInChI=1S/C18H20N8/c1-13-7-9-15(10-8-13)12-21-26-18-23-16(19)22-17(24-18)25-20-11-14-5-3-2-4-6-14/h3,5-12H,2,4H2,1H3,(H4,19,22,23,24,25,26)/b20-11+,21-12+
InChIKeySYFJMZMXBUNVPL-HGEIODPWSA-N
MW348.41 g/mol
LogP2.88
Rot. Bonds6

About 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine

2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (PubChem CID 138486963) has the molecular formula C18H20N8 and a molecular weight of 348.41 g/mol. Its IUPAC name is 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
PubChem CID138486963
Molecular FormulaC18H20N8
Molecular Weight348.41 g/mol
Exact Mass348.18
IUPAC Name2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine
SMILESCc1ccc(/C=N/Nc2nc(N)nc(N/N=C/C3=CCCC=C3)n2)cc1
InChIInChI=1S/C18H20N8/c1-13-7-9-15(10-8-13)12-21-26-18-23-16(19)22-17(24-18)25-20-11-14-5-3-2-4-6-14/h3,5-12H,2,4H2,1H3,(H4,19,22,23,24,25,26)/b20-11+,21-12+
InChIKeySYFJMZMXBUNVPL-HGEIODPWSA-N
XLogP2.88
TPSA113.47 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.41
LogP ≤ 52.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(2-cyclohexa-1,5-dien-1-ylethenyl)-4-methylbenzene
CID 143018171
6-chloro-4-N-[(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 137318867
4-N-(4-chlorophenyl)-6-(4-methylphenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065296
1-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]phthalazine-1,4-diamine
CID 71482556
2-N,4-N-bis[(E)-(4-methylphenyl)methylideneamino]pyrimidine-2,4-diamine
CID 16736452
4-[[[4,6-bis(4-methylphenyl)pyrimidin-2-yl]hydrazinylidene]methyl]phenol
CID 154071636
4-N-(4-methylphenyl)-6-morpholin-4-yl-2-N-(pyridin-4-ylmethylideneamino)-1,3,5-triazine-2,4-diamine
CID 153389162
N-(benzylideneamino)-4-(4-methylphenyl)-6-phenylpyrimidin-2-amine
CID 2842306
2-N,4-N-bis(4-methylphenyl)-1,3,5-triazine-2,4,6-triamine
CID 12655286
4-N-(4-chlorophenyl)-6-(2,6-difluorophenyl)-2-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4-diamine
CID 58065235
N-[(E)-(4-methylphenyl)methylideneamino]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-amine
CID 71557963
N-[(4-fluorophenyl)methylideneamino]-4-(4-methylphenyl)-6-phenylpyrimidin-2-amine
CID 2842311

Frequently Asked Questions

What is the IUPAC name of 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The IUPAC name of 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine (CID 138486963) is 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine.
What is the SMILES notation for 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The canonical SMILES for 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is Cc1ccc(/C=N/Nc2nc(N)nc(N/N=C/C3=CCCC=C3)n2)cc1.
What is the InChIKey of 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
The InChIKey is SYFJMZMXBUNVPL-HGEIODPWSA-N. The full InChI is InChI=1S/C18H20N8/c1-13-7-9-15(10-8-13)12-21-26-18-23-16(19)22-17(24-18)25-20-11-14-5-3-2-4-6-14/h3,5-12H,2,4H2,1H3,(H4,19,22,23,24,25,26)/b20-11+,21-12+.
What are the key properties of 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine?
2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine has a molecular weight of 348.41 g/mol, XLogP of 2.88, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[(E)-cyclohexa-1,5-dien-1-ylmethylideneamino]-4-N-[(E)-(4-methylphenyl)methylideneamino]-1,3,5-triazine-2,4,6-triamine is sourced from PubChem (CID 138486963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).