6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine

C19H26BrN5 — CID 167266159

About 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine

6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine (PubChem CID 167266159) has the molecular formula C19H26BrN5 and a molecular weight of 404.36 g/mol. Its IUPAC name is 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

• Compound Name: 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine
• PubChem CID: 167266159
• Molecular Formula: C19H26BrN5
• Molecular Weight: 404.36 g/mol
• Exact Mass: 403.14
• IUPAC Name: 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine
• SMILES: C=Cc1c(NC)nc(N)nc1/C(C)=C/N(/C=C\C)C/C(=C/C)C(=C)Br
• InChI: InChI=1S/C19H26BrN5/c1-7-10-25(12-15(8-2)14(5)20)11-13(4)17-16(9-3)18(22-6)24-19(21)23-17/h7-11H,3,5,12H2,1-2,4,6H3,(H3,21,22,23,24)/b10-7-,13-11+,15-8-
• InChIKey: HXWSUYOOZDAKBE-RQDRSEKASA-N
• XLogP: 4.79
• TPSA: 67.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.36
LogP ≤ 5	4.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine?

The IUPAC name of 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine (CID 167266159) is 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine.

What is the SMILES notation for 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine?

The canonical SMILES for 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine is C=Cc1c(NC)nc(N)nc1/C(C)=C/N(/C=C\C)C/C(=C/C)C(=C)Br.

What is the InChIKey of 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine?

The InChIKey is HXWSUYOOZDAKBE-RQDRSEKASA-N. The full InChI is InChI=1S/C19H26BrN5/c1-7-10-25(12-15(8-2)14(5)20)11-13(4)17-16(9-3)18(22-6)24-19(21)23-17/h7-11H,3,5,12H2,1-2,4,6H3,(H3,21,22,23,24)/b10-7-,13-11+,15-8-.

What are the key properties of 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine?

6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 404.36 g/mol, XLogP of 4.79, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[(E)-1-[[(Z)-2-(1-bromoethenyl)but-2-enyl]-[(Z)-prop-1-enyl]amino]prop-1-en-2-yl]-5-ethenyl-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 167266159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).