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

C29H39ClN4O — CID 177252558

IUPAC2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncc(Cl)cn3)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C29H39ClN4O/c1-21(9-6-10-22(2)14-15-26-23(3)12-8-16-29(26,4)5)11-7-13-24-17-27(35)34(33-18-24)28-31-19-25(30)20-32-28/h10-11,17-20H,6-9,12-16H2,1-5H3/b21-11+,22-10+
InChIKeyJTTFUJRFSLPSPB-LRQJTZJKSA-N
MW495.11 g/mol
LogP7.59
Rot. Bonds10

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

2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one (PubChem CID 177252558) has the molecular formula C29H39ClN4O and a molecular weight of 495.11 g/mol. Its IUPAC name is 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one.

Molecular Properties

Compound Name2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one
PubChem CID177252558
Molecular FormulaC29H39ClN4O
Molecular Weight495.11 g/mol
Exact Mass494.28
IUPAC Name2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one
SMILESCC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncc(Cl)cn3)c(=O)c2)C(C)(C)CCC1
InChIInChI=1S/C29H39ClN4O/c1-21(9-6-10-22(2)14-15-26-23(3)12-8-16-29(26,4)5)11-7-13-24-17-27(35)34(33-18-24)28-31-19-25(30)20-32-28/h10-11,17-20H,6-9,12-16H2,1-5H3/b21-11+,22-10+
InChIKeyJTTFUJRFSLPSPB-LRQJTZJKSA-N
XLogP7.59
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.11
LogP ≤ 57.59
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 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one?
The IUPAC name of 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one (CID 177252558) is 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one.
What is the SMILES notation for 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one?
The canonical SMILES for 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one is CC1=C(CC/C(C)=C/CC/C(C)=C/CCc2cnn(-c3ncc(Cl)cn3)c(=O)c2)C(C)(C)CCC1.
What is the InChIKey of 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one?
The InChIKey is JTTFUJRFSLPSPB-LRQJTZJKSA-N. The full InChI is InChI=1S/C29H39ClN4O/c1-21(9-6-10-22(2)14-15-26-23(3)12-8-16-29(26,4)5)11-7-13-24-17-27(35)34(33-18-24)28-31-19-25(30)20-32-28/h10-11,17-20H,6-9,12-16H2,1-5H3/b21-11+,22-10+.
What are the key properties of 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one?
2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one has a molecular weight of 495.11 g/mol, XLogP of 7.59, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chloropyrimidin-2-yl)-5-[(3E,7E)-4,8-dimethyl-10-(2,6,6-trimethylcyclohexen-1-yl)deca-3,7-dienyl]pyridazin-3-one is sourced from PubChem (CID 177252558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).