(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

C15H12N4O3 — CID 126398914

IUPAC(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O
InChIInChI=1S/C15H12N4O3/c1-18-8-2-3-11(18)9-12-13(20)17-15(22)19(14(12)21)10-4-6-16-7-5-10/h2-9H,1H3,(H,17,20,22)/b12-9+
InChIKeyZMPAUYUVSDITGZ-FMIVXFBMSA-N
MW296.29 g/mol
LogP1.09
Rot. Bonds2

About (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione

(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (PubChem CID 126398914) has the molecular formula C15H12N4O3 and a molecular weight of 296.29 g/mol. Its IUPAC name is (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
PubChem CID126398914
Molecular FormulaC15H12N4O3
Molecular Weight296.29 g/mol
Exact Mass296.09
IUPAC Name(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
SMILESCn1cccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O
InChIInChI=1S/C15H12N4O3/c1-18-8-2-3-11(18)9-12-13(20)17-15(22)19(14(12)21)10-4-6-16-7-5-10/h2-9H,1H3,(H,17,20,22)/b12-9+
InChIKeyZMPAUYUVSDITGZ-FMIVXFBMSA-N
XLogP1.09
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.29
LogP ≤ 51.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(4-methylphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2201926
(5Z)-1-(4-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 916256
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
1-(4-ethoxyphenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1325992
3-[(1-methylpyrrol-2-yl)methylidene]-1H-pyrrolo[3,2-b]pyridin-2-one
CID 57171943
1-(3,5-dimethylphenyl)-5-(pyridin-4-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 782506
(5E)-1-(2-fluorophenyl)-5-[(1-methylpyrrol-2-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 802131
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453
4-[5-[(E)-(2,4,6-trioxo-1-pyridin-4-yl-1,3-diazinan-5-ylidene)methyl]furan-2-yl]benzonitrile
CID 126398981
(5Z)-1-(4-fluorophenyl)-5-[[1-(4-methoxyphenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1323564
(5E)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(4-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 7345993
(5E)-5-[(3-chloro-4-hydroxyphenyl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione
CID 126394073

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione (CID 126398914) is (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is Cn1cccc1/C=C1\C(=O)NC(=O)N(c2ccncc2)C1=O.
What is the InChIKey of (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
The InChIKey is ZMPAUYUVSDITGZ-FMIVXFBMSA-N. The full InChI is InChI=1S/C15H12N4O3/c1-18-8-2-3-11(18)9-12-13(20)17-15(22)19(14(12)21)10-4-6-16-7-5-10/h2-9H,1H3,(H,17,20,22)/b12-9+.
What are the key properties of (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione?
(5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 296.29 g/mol, XLogP of 1.09, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(1-methylpyrrol-2-yl)methylidene]-1-pyridin-4-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126398914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).