4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one

C29H30N2O7 — CID 91899774

IUPAC4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(CCC(=O)C2C(CCc3ccc(O)c(OC)c3)=NC(=O)NC2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C29H30N2O7/c1-37-25-15-17(4-12-22(25)33)3-11-21-27(24(35)14-6-18-5-13-23(34)26(16-18)38-2)28(31-29(36)30-21)19-7-9-20(32)10-8-19/h4-5,7-10,12-13,15-16,27-28,32-34H,3,6,11,14H2,1-2H3,(H,31,36)
InChIKeyZDBIXVFTCQSZIH-UHFFFAOYSA-N
MW518.57 g/mol
LogP4.48
Rot. Bonds10

About 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one

4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one (PubChem CID 91899774) has the molecular formula C29H30N2O7 and a molecular weight of 518.57 g/mol. Its IUPAC name is 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one.

Molecular Properties

Compound Name4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
PubChem CID91899774
Molecular FormulaC29H30N2O7
Molecular Weight518.57 g/mol
Exact Mass518.21
IUPAC Name4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
SMILESCOc1cc(CCC(=O)C2C(CCc3ccc(O)c(OC)c3)=NC(=O)NC2c2ccc(O)cc2)ccc1O
InChIInChI=1S/C29H30N2O7/c1-37-25-15-17(4-12-22(25)33)3-11-21-27(24(35)14-6-18-5-13-23(34)26(16-18)38-2)28(31-29(36)30-21)19-7-9-20(32)10-8-19/h4-5,7-10,12-13,15-16,27-28,32-34H,3,6,11,14H2,1-2H3,(H,31,36)
InChIKeyZDBIXVFTCQSZIH-UHFFFAOYSA-N
XLogP4.48
TPSA137.68 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.57
LogP ≤ 54.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-4-[2-(4-hydroxyphenyl)ethyl]-6-phenyl-5,6-dihydro-1H-pyrimidin-2-one
CID 91899776
4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-methoxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one
CID 91899775
CID 175936648
CID 175936648
7-(4-hydroxy-3-methoxyphenyl)-1-(4-hydroxyphenyl)heptan-3-one
CID 45276919
(3-fluorophenyl)methyl 6-(4-fluorophenyl)-4-[2-(4-methoxyphenyl)ethyl]-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91024280
magnesium bis(3-(4-hydroxy-3-methoxyphenyl)propanoate)
CID 154644614
ethane;1-(4-hydroxy-3-methoxyphenyl)pentan-3-one
CID 154645810
1-(4-hydroxy-3-methoxyphenyl)-4,4-dimethylpentan-3-one
CID 71334151
(Z)-1,7-bis(4-hydroxy-3-methoxyphenyl)hept-4-en-3-one
CID 91715816
benzyl 4-[2-(3-chlorophenyl)ethyl]-6-(4-fluorophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 90914936
5-(4-hydroxy-3-methoxyphenyl)pentanamide
CID 66838422
4-[2-[3-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-1H-pyrazol-5-yl]ethyl]-2-methoxyphenol
CID 14578497

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
The IUPAC name of 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one (CID 91899774) is 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one.
What is the SMILES notation for 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
The canonical SMILES for 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one is COc1cc(CCC(=O)C2C(CCc3ccc(O)c(OC)c3)=NC(=O)NC2c2ccc(O)cc2)ccc1O.
What is the InChIKey of 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
The InChIKey is ZDBIXVFTCQSZIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N2O7/c1-37-25-15-17(4-12-22(25)33)3-11-21-27(24(35)14-6-18-5-13-23(34)26(16-18)38-2)28(31-29(36)30-21)19-7-9-20(32)10-8-19/h4-5,7-10,12-13,15-16,27-28,32-34H,3,6,11,14H2,1-2H3,(H,31,36).
What are the key properties of 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one?
4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one has a molecular weight of 518.57 g/mol, XLogP of 4.48, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-hydroxy-3-methoxyphenyl)ethyl]-5-[3-(4-hydroxy-3-methoxyphenyl)propanoyl]-6-(4-hydroxyphenyl)-5,6-dihydro-1H-pyrimidin-2-one is sourced from PubChem (CID 91899774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).