5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione

C25H30N2O3 — CID 118700846

IUPAC5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESC=C(/C=C\C=C/COC)Cc1c(C2CCC(c3ccccc3)CC2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C25H30N2O3/c1-18(9-5-4-8-16-30-2)17-22-23(26-25(29)27-24(22)28)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h3-11,20-21H,1,12-17H2,2H3,(H2,26,27,28,29)/b8-4-,9-5-
InChIKeyRECFYIMKJUPZRY-XEQVNJCQSA-N
MW406.53 g/mol
LogP4.36
Rot. Bonds8

About 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione

5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (PubChem CID 118700846) has the molecular formula C25H30N2O3 and a molecular weight of 406.53 g/mol. Its IUPAC name is 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
PubChem CID118700846
Molecular FormulaC25H30N2O3
Molecular Weight406.53 g/mol
Exact Mass406.23
IUPAC Name5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione
SMILESC=C(/C=C\C=C/COC)Cc1c(C2CCC(c3ccccc3)CC2)[nH]c(=O)[nH]c1=O
InChIInChI=1S/C25H30N2O3/c1-18(9-5-4-8-16-30-2)17-22-23(26-25(29)27-24(22)28)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h3-11,20-21H,1,12-17H2,2H3,(H2,26,27,28,29)/b8-4-,9-5-
InChIKeyRECFYIMKJUPZRY-XEQVNJCQSA-N
XLogP4.36
TPSA74.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.53
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione (CID 118700846) is 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is C=C(/C=C\C=C/COC)Cc1c(C2CCC(c3ccccc3)CC2)[nH]c(=O)[nH]c1=O.
What is the InChIKey of 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
The InChIKey is RECFYIMKJUPZRY-XEQVNJCQSA-N. The full InChI is InChI=1S/C25H30N2O3/c1-18(9-5-4-8-16-30-2)17-22-23(26-25(29)27-24(22)28)21-14-12-20(13-15-21)19-10-6-3-7-11-19/h3-11,20-21H,1,12-17H2,2H3,(H2,26,27,28,29)/b8-4-,9-5-.
What are the key properties of 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione?
5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione has a molecular weight of 406.53 g/mol, XLogP of 4.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3Z,5Z)-7-methoxy-2-methylidenehepta-3,5-dienyl]-6-(4-phenylcyclohexyl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 118700846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).