3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

C26H36N2O2 — CID 123645283

IUPAC3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCC(C)=CC=C(C1=CC1COc1nc(C)ncc1C1CCCC(=O)C1)C(C)CC
InChIInChI=1S/C26H36N2O2/c1-6-17(3)11-12-23(18(4)7-2)24-14-21(24)16-30-26-25(15-27-19(5)28-26)20-9-8-10-22(29)13-20/h11-12,14-15,18,20-21H,6-10,13,16H2,1-5H3
InChIKeyLZZZXIFTGNYVIM-UHFFFAOYSA-N
MW408.59 g/mol
LogP6.28
Rot. Bonds9

About 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one

3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (PubChem CID 123645283) has the molecular formula C26H36N2O2 and a molecular weight of 408.59 g/mol. Its IUPAC name is 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.

Molecular Properties

Compound Name3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
PubChem CID123645283
Molecular FormulaC26H36N2O2
Molecular Weight408.59 g/mol
Exact Mass408.28
IUPAC Name3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
SMILESCCC(C)=CC=C(C1=CC1COc1nc(C)ncc1C1CCCC(=O)C1)C(C)CC
InChIInChI=1S/C26H36N2O2/c1-6-17(3)11-12-23(18(4)7-2)24-14-21(24)16-30-26-25(15-27-19(5)28-26)20-9-8-10-22(29)13-20/h11-12,14-15,18,20-21H,6-10,13,16H2,1-5H3
InChIKeyLZZZXIFTGNYVIM-UHFFFAOYSA-N
XLogP6.28
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.59
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one with MolForge

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Launch Full Analysis

Related Compounds

3-[4-[3-(2-Ethyl-4-methoxyphenyl)butoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
CID 123151248
Ethyl 4-(4-methoxy-2-methylpyrimidin-5-yl)cyclohexane-1-carboxylate
CID 123156657
5-(3-ethyl-1-methyl-2H-pyridin-5-yl)-2-methyl-4-[[1-methyl-2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidine
CID 123192858
4-[2-Methyl-4-[[2-(7-methyl-2-bicyclo[4.1.0]hepta-2,4,6-trienyl)cyclopropyl]methoxy]pyrimidin-5-yl]cyclohexan-1-ol
CID 123245305
4-[4-[[2-(2-Ethyl-4-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
CID 123338581
4-[2-Methyl-4-[(2-propanimidoylcyclopropyl)methoxy]pyrimidin-5-yl]cyclohexan-1-one
CID 123597128
4-[4-[[2-(2-Ethyl-5-methylphenyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
CID 123620909
3-Ethyl-5-[4-[[2-(7-methoxy-3-methylideneocta-4,6-dien-4-yl)-3-methylcyclopropyl]methoxy]-2-methylpyrimidin-5-yl]-1-methylpyridin-2-one
CID 123700387
1-Ethyl-3-methyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
CID 123752728
1,3-Dimethyl-5-[2-methyl-4-[[2-(7-methyl-3-methylideneocta-4,6-dien-4-yl)cyclopropyl]methoxy]pyrimidin-5-yl]pyridin-2-one
CID 123828370
3-[4-[[2-(5-Methoxy-7-methyl-2-bicyclo[4.1.0]hepta-2,4-dienyl)cyclopropyl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one
CID 123993204
4-[[2-(1-Cyclooctylidene-4-methylidenehex-2-en-3-yl)cyclopropyl]methoxy]-5-ethyl-2-methylpyrimidine
CID 124014947

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The IUPAC name of 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one (CID 123645283) is 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one.
What is the SMILES notation for 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The canonical SMILES for 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is CCC(C)=CC=C(C1=CC1COc1nc(C)ncc1C1CCCC(=O)C1)C(C)CC.
What is the InChIKey of 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
The InChIKey is LZZZXIFTGNYVIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O2/c1-6-17(3)11-12-23(18(4)7-2)24-14-21(24)16-30-26-25(15-27-19(5)28-26)20-9-8-10-22(29)13-20/h11-12,14-15,18,20-21H,6-10,13,16H2,1-5H3.
What are the key properties of 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one?
3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one has a molecular weight of 408.59 g/mol, XLogP of 6.28, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(3,7-dimethylnona-4,6-dien-4-yl)cycloprop-2-en-1-yl]methoxy]-2-methylpyrimidin-5-yl]cyclohexan-1-one is sourced from PubChem (CID 123645283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).