(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

C18H17N3O3 — CID 876371

IUPAC(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C18H17N3O3/c1-11-9-13(12(2)21(11)14-7-5-4-6-8-14)10-15-16(22)19-18(24)20(3)17(15)23/h4-10H,1-3H3,(H,19,22,24)/b15-10-
InChIKeyWNBRROQPFNUFHI-GDNBJRDFSA-N
MW323.35 g/mol
LogP2.19
Rot. Bonds2

About (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione

(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (PubChem CID 876371) has the molecular formula C18H17N3O3 and a molecular weight of 323.35 g/mol. Its IUPAC name is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
PubChem CID876371
Molecular FormulaC18H17N3O3
Molecular Weight323.35 g/mol
Exact Mass323.13
IUPAC Name(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1
InChIInChI=1S/C18H17N3O3/c1-11-9-13(12(2)21(11)14-7-5-4-6-8-14)10-15-16(22)19-18(24)20(3)17(15)23/h4-10H,1-3H3,(H,19,22,24)/b15-10-
InChIKeyWNBRROQPFNUFHI-GDNBJRDFSA-N
XLogP2.19
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.35
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione (CID 876371) is (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(C)C2=O)c(C)n1-c1ccccc1.
What is the InChIKey of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
The InChIKey is WNBRROQPFNUFHI-GDNBJRDFSA-N. The full InChI is InChI=1S/C18H17N3O3/c1-11-9-13(12(2)21(11)14-7-5-4-6-8-14)10-15-16(22)19-18(24)20(3)17(15)23/h4-10H,1-3H3,(H,19,22,24)/b15-10-.
What are the key properties of (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione has a molecular weight of 323.35 g/mol, XLogP of 2.19, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-1-methyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 876371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).