(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate

C17H18N2O5 — CID 46675197

IUPAC(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2cc(=O)n(C)c(=O)n2C)c1
InChIInChI=1S/C17H18N2O5/c1-18-13(10-15(20)19(2)17(18)22)11-24-16(21)8-7-12-5-4-6-14(9-12)23-3/h4-10H,11H2,1-3H3/b8-7+
InChIKeyHQXBVHMADXNREY-BQYQJAHWSA-N
MW330.34 g/mol
LogP0.85
Rot. Bonds5

About (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (PubChem CID 46675197) has the molecular formula C17H18N2O5 and a molecular weight of 330.34 g/mol. Its IUPAC name is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
PubChem CID46675197
Molecular FormulaC17H18N2O5
Molecular Weight330.34 g/mol
Exact Mass330.12
IUPAC Name(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
SMILESCOc1cccc(/C=C/C(=O)OCc2cc(=O)n(C)c(=O)n2C)c1
InChIInChI=1S/C17H18N2O5/c1-18-13(10-15(20)19(2)17(18)22)11-24-16(21)8-7-12-5-4-6-14(9-12)23-3/h4-10H,11H2,1-3H3/b8-7+
InChIKeyHQXBVHMADXNREY-BQYQJAHWSA-N
XLogP0.85
TPSA79.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.34
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(4-phenylmethoxyphenyl)prop-2-enoate
CID 18285518
ethyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 5373781
[2-(4-amino-1,3-dimethyl-2,6-dioxopyrimidin-5-yl)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 6086511
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 3652885
[2-(dimethylamino)-2-oxoethyl] 3-(3-methoxyphenyl)prop-2-enoate
CID 5238493
(5-acetyl-2-methoxyphenyl)methyl 3-(3-methoxyphenyl)prop-2-enoate
CID 71954010
dimethyl 5-amino-3-[[(E)-3-(3-methoxyphenyl)prop-2-enoyl]oxymethyl]thiophene-2,4-dicarboxylate
CID 7793771
butyl (E)-3-[3-(3-methoxyphenyl)phenyl]prop-2-enoate
CID 102391690
[2-(4-methoxyanilino)-2-oxoethyl] (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 2543477
1-(2,6-dihydroxy-4-methoxyphenyl)-3-(3-methoxyphenyl)prop-2-en-1-one
CID 135304981
(4-carbamoylphenyl) (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 8803322
(2-phenyl-1,3-thiazol-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate
CID 7793722

Frequently Asked Questions

What is the IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The IUPAC name of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate (CID 46675197) is (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate.
What is the SMILES notation for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The canonical SMILES for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is COc1cccc(/C=C/C(=O)OCc2cc(=O)n(C)c(=O)n2C)c1.
What is the InChIKey of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
The InChIKey is HQXBVHMADXNREY-BQYQJAHWSA-N. The full InChI is InChI=1S/C17H18N2O5/c1-18-13(10-15(20)19(2)17(18)22)11-24-16(21)8-7-12-5-4-6-14(9-12)23-3/h4-10H,11H2,1-3H3/b8-7+.
What are the key properties of (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate?
(1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate has a molecular weight of 330.34 g/mol, XLogP of 0.85, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dimethyl-2,6-dioxopyrimidin-4-yl)methyl (E)-3-(3-methoxyphenyl)prop-2-enoate is sourced from PubChem (CID 46675197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).