5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C18H15N3O5 — CID 1402250

IUPAC5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O5/c1-9-5-11(6-13-16(22)19-18(24)20-17(13)23)10(2)21(9)12-3-4-14-15(7-12)26-8-25-14/h3-7H,8H2,1-2H3,(H2,19,20,22,23,24)
InChIKeySGQOJIKCWTXBFA-UHFFFAOYSA-N
MW353.33 g/mol
LogP1.57
Rot. Bonds2

About 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1402250) has the molecular formula C18H15N3O5 and a molecular weight of 353.33 g/mol. Its IUPAC name is 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1402250
Molecular FormulaC18H15N3O5
Molecular Weight353.33 g/mol
Exact Mass353.10
IUPAC Name5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2
InChIInChI=1S/C18H15N3O5/c1-9-5-11(6-13-16(22)19-18(24)20-17(13)23)10(2)21(9)12-3-4-14-15(7-12)26-8-25-14/h3-7H,8H2,1-2H3,(H2,19,20,22,23,24)
InChIKeySGQOJIKCWTXBFA-UHFFFAOYSA-N
XLogP1.57
TPSA98.66 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.33
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

5-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-ylmethylene)-1-methyl-pyrimidine-2,4,6-trione
CID 1842360
(Z)-3-(1-Benzo[1,3]dioxol-5-yl-2,5-dimethyl-1H-pyrrol-3-yl)-2-cyano-N-(4-methoxy-phenyl)-acrylamide
CID 1275231
3-[1-(1,3-benzodioxol-5-yl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-cyano-N-phenylacrylamide
CID 1350585
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5,5-dipropylimidazolidine-2,4-dione
CID 2579755
1-(1,3-Benzodioxol-5-yl)-3-(4,6-dimethylpyridin-2-yl)urea
CID 6466515
2-[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2,3-dihydro-1H-quinazolin-4-one
CID 16352291
n-(1,3-Dioxaindan-5-yl)-2-cyano-3-(2,5-dimethyl-1-propyl-1h-pyrrol-3-yl)prop-2-enamide
CID 17545847
5-[[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 987999
3-(3-{(E)-[1-(1,3-benzodioxol-5-yl)-2,4,6-trioxotetrahydropyrimidin-5(2H)-ylidene]methyl}-2,5-dimethyl-1H-pyrrol-1-yl)-2-methylbenzoic acid
CID 1257875
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.5]decane-2,4-dione
CID 2622530
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-1,3-diazaspiro[4.4]nonane-2,4-dione
CID 2622771
3-[2-[1-(1,3-Benzodioxol-5-yl)-2,5-dimethyl-pyrrol-3-yl]-2-keto-ethyl]-5-isobutyl-5-methyl-hydantoin
CID 15945261

Frequently Asked Questions

What is the IUPAC name of 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 1402250) is 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(C=C2C(=O)NC(=O)NC2=O)c(C)n1-c1ccc2c(c1)OCO2.
What is the InChIKey of 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is SGQOJIKCWTXBFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15N3O5/c1-9-5-11(6-13-16(22)19-18(24)20-17(13)23)10(2)21(9)12-3-4-14-15(7-12)26-8-25-14/h3-7H,8H2,1-2H3,(H2,19,20,22,23,24).
What are the key properties of 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?
5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 353.33 g/mol, XLogP of 1.57, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1402250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).