6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione

C31H42N6O4 — CID 143501891

About 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione

6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione (PubChem CID 143501891) has the molecular formula C31H42N6O4 and a molecular weight of 562.72 g/mol. Its IUPAC name is 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione.

Molecular Properties

• Compound Name: 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione
• PubChem CID: 143501891
• Molecular Formula: C31H42N6O4
• Molecular Weight: 562.72 g/mol
• Exact Mass: 562.33
• IUPAC Name: 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione
• SMILES: CCOc1ccc(Cn2c(NCC/C(C)=C\C(C)=N/CN)nc(=O)n(Cc3ccc(OCC)c(C)c3)c2=O)cc1C
• InChI: InChI=1S/C31H42N6O4/c1-7-40-27-11-9-25(16-22(27)4)18-36-29(33-14-13-21(3)15-24(6)34-20-32)35-30(38)37(31(36)39)19-26-10-12-28(41-8-2)23(5)17-26/h9-12,15-17H,7-8,13-14,18-20,32H2,1-6H3,(H,33,35,38)/b21-15-,34-24-
• InChIKey: QKJVITIYCUZORR-FJZHLKGLSA-N
• XLogP: 4.04
• TPSA: 125.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione?

The IUPAC name of 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione (CID 143501891) is 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione.

What is the SMILES notation for 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione?

The canonical SMILES for 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione is CCOc1ccc(Cn2c(NCC/C(C)=C\C(C)=N/CN)nc(=O)n(Cc3ccc(OCC)c(C)c3)c2=O)cc1C.

What is the InChIKey of 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione?

The InChIKey is QKJVITIYCUZORR-FJZHLKGLSA-N. The full InChI is InChI=1S/C31H42N6O4/c1-7-40-27-11-9-25(16-22(27)4)18-36-29(33-14-13-21(3)15-24(6)34-20-32)35-30(38)37(31(36)39)19-26-10-12-28(41-8-2)23(5)17-26/h9-12,15-17H,7-8,13-14,18-20,32H2,1-6H3,(H,33,35,38)/b21-15-,34-24-.

What are the key properties of 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione?

6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione has a molecular weight of 562.72 g/mol, XLogP of 4.04, 14 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[(Z,5Z)-5-(aminomethylimino)-3-methylhex-3-enyl]amino]-1,3-bis[(4-ethoxy-3-methylphenyl)methyl]-1,3,5-triazine-2,4-dione is sourced from PubChem (CID 143501891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).