4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine

C25H36N6 — CID 143453225

About 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine

4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine (PubChem CID 143453225) has the molecular formula C25H36N6 and a molecular weight of 420.61 g/mol. Its IUPAC name is 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine
• PubChem CID: 143453225
• Molecular Formula: C25H36N6
• Molecular Weight: 420.61 g/mol
• Exact Mass: 420.30
• IUPAC Name: 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine
• SMILES: C=C/C=C(\C=C/CNc1nc(Nc2cccc(N(CC)CCNC)c2)ncc1C)CC
• InChI: InChI=1S/C25H36N6/c1-6-11-21(7-2)12-10-15-27-24-20(4)19-28-25(30-24)29-22-13-9-14-23(18-22)31(8-3)17-16-26-5/h6,9-14,18-19,26H,1,7-8,15-17H2,2-5H3,(H2,27,28,29,30)/b12-10-,21-11-
• InChIKey: VTZMCPIWBYXAGE-KTAAYRPZSA-N
• XLogP: 5.06
• TPSA: 65.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	420.61
LogP ≤ 5	5.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine?

The IUPAC name of 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine (CID 143453225) is 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine?

The canonical SMILES for 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine is C=C/C=C(\C=C/CNc1nc(Nc2cccc(N(CC)CCNC)c2)ncc1C)CC.

What is the InChIKey of 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine?

The InChIKey is VTZMCPIWBYXAGE-KTAAYRPZSA-N. The full InChI is InChI=1S/C25H36N6/c1-6-11-21(7-2)12-10-15-27-24-20(4)19-28-25(30-24)29-22-13-9-14-23(18-22)31(8-3)17-16-26-5/h6,9-14,18-19,26H,1,7-8,15-17H2,2-5H3,(H2,27,28,29,30)/b12-10-,21-11-.

What are the key properties of 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine?

4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine has a molecular weight of 420.61 g/mol, XLogP of 5.06, 13 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-N-[(2Z,4Z)-4-ethylhepta-2,4,6-trienyl]-2-N-[3-[ethyl-[2-(methylamino)ethyl]amino]phenyl]-5-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 143453225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).