(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C23H18N4O5 — CID 1076774

IUPAC(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C23H18N4O5/c1-13-8-15(14(2)26(13)17-4-3-7-24-11-17)9-18-21(28)25-23(30)27(22(18)29)16-5-6-19-20(10-16)32-12-31-19/h3-11H,12H2,1-2H3,(H,25,28,30)/b18-9-
InChIKeyKCNGGPJSOGQYIP-NVMNQCDNSA-N
MW430.42 g/mol
LogP2.88
Rot. Bonds3

About (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 1076774) has the molecular formula C23H18N4O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID1076774
Molecular FormulaC23H18N4O5
Molecular Weight430.42 g/mol
Exact Mass430.13
IUPAC Name(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccnc1
InChIInChI=1S/C23H18N4O5/c1-13-8-15(14(2)26(13)17-4-3-7-24-11-17)9-18-21(28)25-23(30)27(22(18)29)16-5-6-19-20(10-16)32-12-31-19/h3-11H,12H2,1-2H3,(H,25,28,30)/b18-9-
InChIKeyKCNGGPJSOGQYIP-NVMNQCDNSA-N
XLogP2.88
TPSA102.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_six_het_A(483)', '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

(5E)-1-(3,4-dimethylphenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6364455
(5E)-1-(4-chlorophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1345474
1-(3-bromophenyl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2889621
(5Z)-5-[[2,5-dimethyl-1-(4-phenylphenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126239318
1-[4-(1-adamantyl)phenyl]-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 4136463
(5Z)-5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1301945
3-[5-[[1-(1,3-benzodioxol-5-yl)-2,5-dimethylpyrrol-3-yl]methylidene]-4,6-dioxo-2-sulfanylidene-1,3-diazinan-1-yl]benzoic acid
CID 4023959
(5E)-5-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylidene]-1-pyridin-3-yl-1,3-diazinane-2,4,6-trione
CID 126236767
3-[2,5-dimethyl-3-[(E)-(2,4,6-trioxo-1-pyridin-3-yl-1,3-diazinan-5-ylidene)methyl]pyrrol-1-yl]-2-methylbenzoic acid
CID 126245685
5-[(2,5-dimethyl-1-pyridin-4-ylpyrrol-3-yl)methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 2916094
(5Z)-5-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126398730
1-(1,3-benzodioxol-5-ylmethyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 75572482

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 1076774) is (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc4c(c3)OCO4)C2=O)c(C)n1-c1cccnc1.
What is the InChIKey of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is KCNGGPJSOGQYIP-NVMNQCDNSA-N. The full InChI is InChI=1S/C23H18N4O5/c1-13-8-15(14(2)26(13)17-4-3-7-24-11-17)9-18-21(28)25-23(30)27(22(18)29)16-5-6-19-20(10-16)32-12-31-19/h3-11H,12H2,1-2H3,(H,25,28,30)/b18-9-.
What are the key properties of (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 430.42 g/mol, XLogP of 2.88, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(1,3-benzodioxol-5-yl)-5-[(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 1076774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).