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

C22H22N2O6 — CID 6220156

IUPAC5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O6/c25-16(8-6-15-7-9-17-18(12-15)30-13-29-17)19-20(26)23-22(28)24(21(19)27)11-10-14-4-2-1-3-5-14/h4,6-9,12,27H,1-3,5,10-11,13H2,(H,23,26,28)/b8-6+
InChIKeyBNKVJNNQNXOVCA-SOFGYWHQSA-N
MW410.43 g/mol
LogP2.76
Rot. Bonds6

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

5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 6220156) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
PubChem CID6220156
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Name5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione
SMILESO=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O
InChIInChI=1S/C22H22N2O6/c25-16(8-6-15-7-9-17-18(12-15)30-13-29-17)19-20(26)23-22(28)24(21(19)27)11-10-14-4-2-1-3-5-14/h4,6-9,12,27H,1-3,5,10-11,13H2,(H,23,26,28)/b8-6+
InChIKeyBNKVJNNQNXOVCA-SOFGYWHQSA-N
XLogP2.76
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.76
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 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione (CID 6220156) is 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione is O=C(/C=C/c1ccc2c(c1)OCO2)c1c(O)n(CCC2=CCCCC2)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione?
The InChIKey is BNKVJNNQNXOVCA-SOFGYWHQSA-N. The full InChI is InChI=1S/C22H22N2O6/c25-16(8-6-15-7-9-17-18(12-15)30-13-29-17)19-20(26)23-22(28)24(21(19)27)11-10-14-4-2-1-3-5-14/h4,6-9,12,27H,1-3,5,10-11,13H2,(H,23,26,28)/b8-6+.
What are the key properties of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione?
5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 410.43 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-[2-(cyclohexen-1-yl)ethyl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 6220156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).