5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one

C29H40N4O — CID 177252561

IUPAC5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncccn3)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C29H40N4O/c1-22(10-6-11-23(2)15-16-26-24(3)13-8-17-29(26,4)5)12-7-14-25-20-27(34)33(32-21-25)28-30-18-9-19-31-28/h9,11-12,18-21H,6-8,10,13-17H2,1-5H3/b22-12+,23-11+
InChIKeySOJNSEJBCIMYCA-MWEPPQNTSA-N
MW460.67 g/mol
LogP6.93
Rot. Bonds10

About 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one

5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one (PubChem CID 177252561) has the molecular formula C29H40N4O and a molecular weight of 460.67 g/mol. Its IUPAC name is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one.

Molecular Properties

Compound Name5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one
PubChem CID177252561
Molecular FormulaC29H40N4O
Molecular Weight460.67 g/mol
Exact Mass460.32
IUPAC Name5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncccn3)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C29H40N4O/c1-22(10-6-11-23(2)15-16-26-24(3)13-8-17-29(26,4)5)12-7-14-25-20-27(34)33(32-21-25)28-30-18-9-19-31-28/h9,11-12,18-21H,6-8,10,13-17H2,1-5H3/b22-12+,23-11+
InChIKeySOJNSEJBCIMYCA-MWEPPQNTSA-N
XLogP6.93
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.67
LogP ≤ 56.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one?
The IUPAC name of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one (CID 177252561) is 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one.
What is the SMILES notation for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one?
The canonical SMILES for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncccn3)c(=O)c2)C(C)(C)CCC1.
What is the InChIKey of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one?
The InChIKey is SOJNSEJBCIMYCA-MWEPPQNTSA-N. The full InChI is InChI=1S/C29H40N4O/c1-22(10-6-11-23(2)15-16-26-24(3)13-8-17-29(26,4)5)12-7-14-25-20-27(34)33(32-21-25)28-30-18-9-19-31-28/h9,11-12,18-21H,6-8,10,13-17H2,1-5H3/b22-12+,23-11+.
What are the key properties of 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one?
5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one has a molecular weight of 460.67 g/mol, XLogP of 6.93, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]-2-pyrimidin-2-ylpyridazin-3-one is sourced from PubChem (CID 177252561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).