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

C18H18N2O6 — CID 6224319

IUPAC5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C18H18N2O6/c1-2-3-8-20-17(23)15(16(22)19-18(20)24)12(21)6-4-11-5-7-13-14(9-11)26-10-25-13/h4-7,9,23H,2-3,8,10H2,1H3,(H,19,22,24)/b6-4+
InChIKeyGUKCVYVCBRJGAQ-GQCTYLIASA-N
MW358.35 g/mol
LogP1.67
Rot. Bonds6

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

5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 6224319) has the molecular formula C18H18N2O6 and a molecular weight of 358.35 g/mol. Its IUPAC name is 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
PubChem CID6224319
Molecular FormulaC18H18N2O6
Molecular Weight358.35 g/mol
Exact Mass358.12
IUPAC Name5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione
SMILESCCCCn1c(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O
InChIInChI=1S/C18H18N2O6/c1-2-3-8-20-17(23)15(16(22)19-18(20)24)12(21)6-4-11-5-7-13-14(9-11)26-10-25-13/h4-7,9,23H,2-3,8,10H2,1H3,(H,19,22,24)/b6-4+
InChIKeyGUKCVYVCBRJGAQ-GQCTYLIASA-N
XLogP1.67
TPSA110.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.35
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-butyl-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione (CID 6224319) is 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C(=O)/C=C/c2ccc3c(c2)OCO3)c(=O)[nH]c1=O.
What is the InChIKey of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
The InChIKey is GUKCVYVCBRJGAQ-GQCTYLIASA-N. The full InChI is InChI=1S/C18H18N2O6/c1-2-3-8-20-17(23)15(16(22)19-18(20)24)12(21)6-4-11-5-7-13-14(9-11)26-10-25-13/h4-7,9,23H,2-3,8,10H2,1H3,(H,19,22,24)/b6-4+.
What are the key properties of 5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione?
5-[(E)-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]-1-butyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 358.35 g/mol, XLogP of 1.67, 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-butyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 6224319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).