1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione

C23H26N2O6 — CID 6220154

IUPAC1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C23H26N2O6/c1-30-18-11-9-16(14-19(18)31-2)8-10-17(26)20-21(27)24-23(29)25(22(20)28)13-12-15-6-4-3-5-7-15/h6,8-11,14,28H,3-5,7,12-13H2,1-2H3,(H,24,27,29)/b10-8+
InChIKeyPYBSSPMYRUPSBK-CSKARUKUSA-N
MW426.47 g/mol
LogP3.05
Rot. Bonds8

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

1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 6220154) has the molecular formula C23H26N2O6 and a molecular weight of 426.47 g/mol. Its IUPAC name is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID6220154
Molecular FormulaC23H26N2O6
Molecular Weight426.47 g/mol
Exact Mass426.18
IUPAC Name1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione
SMILESCOc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1OC
InChIInChI=1S/C23H26N2O6/c1-30-18-11-9-16(14-19(18)31-2)8-10-17(26)20-21(27)24-23(29)25(22(20)28)13-12-15-6-4-3-5-7-15/h6,8-11,14,28H,3-5,7,12-13H2,1-2H3,(H,24,27,29)/b10-8+
InChIKeyPYBSSPMYRUPSBK-CSKARUKUSA-N
XLogP3.05
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.47
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione (CID 6220154) is 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione is COc1ccc(/C=C/C(=O)c2c(O)n(CCC3=CCCCC3)c(=O)[nH]c2=O)cc1OC.
What is the InChIKey of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is PYBSSPMYRUPSBK-CSKARUKUSA-N. The full InChI is InChI=1S/C23H26N2O6/c1-30-18-11-9-16(14-19(18)31-2)8-10-17(26)20-21(27)24-23(29)25(22(20)28)13-12-15-6-4-3-5-7-15/h6,8-11,14,28H,3-5,7,12-13H2,1-2H3,(H,24,27,29)/b10-8+.
What are the key properties of 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione?
1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 426.47 g/mol, XLogP of 3.05, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(cyclohexen-1-yl)ethyl]-5-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 6220154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).