6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine

C18H23N7 — CID 138661267

IUPAC6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine
SMILESC=C/C=C\C(=N/C=C)c1nc(NC)nc(NC(/C=C\C)=C/C=N/C)n1
InChIInChI=1S/C18H23N7/c1-6-9-11-15(21-8-3)16-23-17(20-5)25-18(24-16)22-14(10-7-2)12-13-19-4/h6-13H,1,3H2,2,4-5H3,(H2,20,22,23,24,25)/b10-7-,11-9-,14-12+,19-13+,21-15+
InChIKeyJTLRQRUZIGIGNY-XZFVRXSWSA-N
MW337.43 g/mol
LogP3.16
Rot. Bonds9

About 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine

6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 138661267) has the molecular formula C18H23N7 and a molecular weight of 337.43 g/mol. Its IUPAC name is 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine
PubChem CID138661267
Molecular FormulaC18H23N7
Molecular Weight337.43 g/mol
Exact Mass337.20
IUPAC Name6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine
SMILESC=C/C=C\C(=N/C=C)c1nc(NC)nc(NC(/C=C\C)=C/C=N/C)n1
InChIInChI=1S/C18H23N7/c1-6-9-11-15(21-8-3)16-23-17(20-5)25-18(24-16)22-14(10-7-2)12-13-19-4/h6-13H,1,3H2,2,4-5H3,(H2,20,22,23,24,25)/b10-7-,11-9-,14-12+,19-13+,21-15+
InChIKeyJTLRQRUZIGIGNY-XZFVRXSWSA-N
XLogP3.16
TPSA87.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.43
LogP ≤ 53.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine (CID 138661267) is 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine is C=C/C=C\C(=N/C=C)c1nc(NC)nc(NC(/C=C\C)=C/C=N/C)n1.
What is the InChIKey of 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is JTLRQRUZIGIGNY-XZFVRXSWSA-N. The full InChI is InChI=1S/C18H23N7/c1-6-9-11-15(21-8-3)16-23-17(20-5)25-18(24-16)22-14(10-7-2)12-13-19-4/h6-13H,1,3H2,2,4-5H3,(H2,20,22,23,24,25)/b10-7-,11-9-,14-12+,19-13+,21-15+.
What are the key properties of 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine?
6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 337.43 g/mol, XLogP of 3.16, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[C-[(1Z)-buta-1,3-dienyl]-N-ethenylcarbonimidoyl]-4-N-methyl-2-N-[(2E,4Z)-1-methyliminohexa-2,4-dien-3-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 138661267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).