N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine

C28H37N3 — CID 143419223

About N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine

N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine (PubChem CID 143419223) has the molecular formula C28H37N3 and a molecular weight of 415.63 g/mol. Its IUPAC name is N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine.

Molecular Properties

• Compound Name: N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine
• PubChem CID: 143419223
• Molecular Formula: C28H37N3
• Molecular Weight: 415.63 g/mol
• Exact Mass: 415.30
• IUPAC Name: N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine
• SMILES: C=C/C1=C/C=CC(C2=CCN=C(/C=C\C(=C)NC3CCCCC3)N2C)/C=C(/C=C\C)C1
• InChI: InChI=1S/C28H37N3/c1-5-11-24-20-23(6-2)12-10-13-25(21-24)27-18-19-29-28(31(27)4)17-16-22(3)30-26-14-8-7-9-15-26/h5-6,10-13,16-18,21,25-26,30H,2-3,7-9,14-15,19-20H2,1,4H3/b11-5-,13-10?,17-16-,23-12-,24-21-
• InChIKey: IZQMAJOWAPLYEP-LQSBNHPESA-N
• XLogP: 6.40
• TPSA: 27.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	415.63
LogP ≤ 5	6.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine?

The IUPAC name of N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine (CID 143419223) is N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine.

What is the SMILES notation for N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine?

The canonical SMILES for N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine is C=C/C1=C/C=CC(C2=CCN=C(/C=C\C(=C)NC3CCCCC3)N2C)/C=C(/C=C\C)C1.

What is the InChIKey of N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine?

The InChIKey is IZQMAJOWAPLYEP-LQSBNHPESA-N. The full InChI is InChI=1S/C28H37N3/c1-5-11-24-20-23(6-2)12-10-13-25(21-24)27-18-19-29-28(31(27)4)17-16-22(3)30-26-14-8-7-9-15-26/h5-6,10-13,16-18,21,25-26,30H,2-3,7-9,14-15,19-20H2,1,4H3/b11-5-,13-10?,17-16-,23-12-,24-21-.

What are the key properties of N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine?

N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine has a molecular weight of 415.63 g/mol, XLogP of 6.40, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3Z)-4-[6-[(4E,7E)-5-ethenyl-7-[(Z)-prop-1-enyl]cycloocta-2,4,7-trien-1-yl]-1-methyl-4H-pyrimidin-2-yl]buta-1,3-dien-2-yl]cyclohexanamine is sourced from PubChem (CID 143419223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).