1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione

C22H24N2O5 — CID 6224551

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-29-17-10-7-16(8-11-17)9-12-18(25)19-20(26)23-22(28)24(21(19)27)14-13-15-5-3-2-4-6-15/h5,7-12,27H,2-4,6,13-14H2,1H3,(H,23,26,28)/b12-9+
InChIKeyBEBPWQMWLZUIFE-FMIVXFBMSA-N
MW396.44 g/mol
LogP3.04
Rot. Bonds7

About 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione

1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione (PubChem CID 6224551) has the molecular formula C22H24N2O5 and a molecular weight of 396.44 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione
PubChem CID6224551
Molecular FormulaC22H24N2O5
Molecular Weight396.44 g/mol
Exact Mass396.17
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1
InChIInChI=1S/C22H24N2O5/c1-29-17-10-7-16(8-11-17)9-12-18(25)19-20(26)23-22(28)24(21(19)27)14-13-15-5-3-2-4-6-15/h5,7-12,27H,2-4,6,13-14H2,1H3,(H,23,26,28)/b12-9+
InChIKeyBEBPWQMWLZUIFE-FMIVXFBMSA-N
XLogP3.04
TPSA101.39 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.44
LogP ≤ 53.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(4-Methoxybenzylidene)barbituric acid
CID 39492
(E)-5-(3-(4-methoxyphenyl)allylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 767276
(E)-N-(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)-3-(4-methoxyphenyl)prop-2-enamide
CID 840199
5-(4-Methoxybenzyl)-2,4-pyrimidinediol
CID 867850
(E)-1-(2-(cyclohex-1-en-1-yl)ethyl)-5-(2,4-dimethoxybenzylidene)pyrimidine-2,4,6(1H,3H,5H)-trione
CID 1213588
3-(2-Cyclohex-1-enyl-ethyl)-5-[(E)-3-(3,4-dimethoxy-phenyl)-acryloyl]-6-hydroxy-1H-pyrimidine-2,4-dione
CID 6220154
5-((E)-3-Benzo[1,3]dioxol-5-yl-acryloyl)-3-(2-cyclohex-1-enyl-ethyl)-6-hydroxy-1H-pyrimidine-2,4-dione
CID 6220156
1-(Cyclopent-3-en-1-ylmethyl)-5-isopropyl-6-phenoxy-pyrimidine-2,4-dione
CID 45270748
1-(Cyclopent-3-en-1-ylmethyl)-5-ethyl-6-phenoxy-pyrimidine-2,4-dione
CID 45273354
5-[(4-Ethoxyphenyl)methyl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 4902650
5-((E)-3-Benzo[1,3]dioxol-5-yl-acryloyl)-3-butyl-6-hydroxy-1H-pyrimidine-2,4-dione
CID 6224319
1,3-Bis[2-(4-methoxyphenyl)ethyl]-1,3-diazinane-2,4,6-trione
CID 52937671

Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione (CID 6224551) is 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione is COc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione?
The InChIKey is BEBPWQMWLZUIFE-FMIVXFBMSA-N. The full InChI is InChI=1S/C22H24N2O5/c1-29-17-10-7-16(8-11-17)9-12-18(25)19-20(26)23-22(28)24(21(19)27)14-13-15-5-3-2-4-6-15/h5,7-12,27H,2-4,6,13-14H2,1H3,(H,23,26,28)/b12-9+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione has a molecular weight of 396.44 g/mol, XLogP of 3.04, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxy-5-[(E)-3-(4-methoxyphenyl)prop-2-enoyl]pyrimidine-2,4-dione is sourced from PubChem (CID 6224551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).