6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine

C12H17N5 — CID 170076286

IUPAC6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine
SMILESC=C(CC)/C(=C\C=C/C)c1nc(N)nc(N)n1
InChIInChI=1S/C12H17N5/c1-4-6-7-9(8(3)5-2)10-15-11(13)17-12(14)16-10/h4,6-7H,3,5H2,1-2H3,(H4,13,14,15,16,17)/b6-4-,9-7+
InChIKeyMSNGATAVSVBPOU-UNQQQNFISA-N
MW231.30 g/mol
LogP1.96
Rot. Bonds4

About 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine

6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine (PubChem CID 170076286) has the molecular formula C12H17N5 and a molecular weight of 231.30 g/mol. Its IUPAC name is 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine
PubChem CID170076286
Molecular FormulaC12H17N5
Molecular Weight231.30 g/mol
Exact Mass231.15
IUPAC Name6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine
SMILESC=C(CC)/C(=C\C=C/C)c1nc(N)nc(N)n1
InChIInChI=1S/C12H17N5/c1-4-6-7-9(8(3)5-2)10-15-11(13)17-12(14)16-10/h4,6-7H,3,5H2,1-2H3,(H4,13,14,15,16,17)/b6-4-,9-7+
InChIKeyMSNGATAVSVBPOU-UNQQQNFISA-N
XLogP1.96
TPSA90.71 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine (CID 170076286) is 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine is C=C(CC)/C(=C\C=C/C)c1nc(N)nc(N)n1.
What is the InChIKey of 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine?
The InChIKey is MSNGATAVSVBPOU-UNQQQNFISA-N. The full InChI is InChI=1S/C12H17N5/c1-4-6-7-9(8(3)5-2)10-15-11(13)17-12(14)16-10/h4,6-7H,3,5H2,1-2H3,(H4,13,14,15,16,17)/b6-4-,9-7+.
What are the key properties of 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine?
6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine has a molecular weight of 231.30 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(4E,6Z)-3-methylideneocta-4,6-dien-4-yl]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 170076286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).