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

C18H17N3O2 — CID 59723685

IUPAC5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2cc(C)n(-c3ccccc3)c2C)c(=O)[nH]1
InChIInChI=1S/C18H17N3O2/c1-11-9-14(10-16-17(22)19-13(3)20-18(16)23)12(2)21(11)15-7-5-4-6-8-15/h4-10H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyAWPUUSPIOHXDHM-UHFFFAOYSA-N
MW307.35 g/mol
LogP0.71
Rot. Bonds2

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

5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione (PubChem CID 59723685) has the molecular formula C18H17N3O2 and a molecular weight of 307.35 g/mol. Its IUPAC name is 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione.

Molecular Properties

Compound Name5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione
PubChem CID59723685
Molecular FormulaC18H17N3O2
Molecular Weight307.35 g/mol
Exact Mass307.13
IUPAC Name5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione
SMILESC=c1[nH]c(=O)c(=Cc2cc(C)n(-c3ccccc3)c2C)c(=O)[nH]1
InChIInChI=1S/C18H17N3O2/c1-11-9-14(10-16-17(22)19-13(3)20-18(16)23)12(2)21(11)15-7-5-4-6-8-15/h4-10H,3H2,1-2H3,(H,19,22)(H,20,23)
InChIKeyAWPUUSPIOHXDHM-UHFFFAOYSA-N
XLogP0.71
TPSA70.65 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 50.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The IUPAC name of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione (CID 59723685) is 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione.
What is the SMILES notation for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The canonical SMILES for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione is C=c1[nH]c(=O)c(=Cc2cc(C)n(-c3ccccc3)c2C)c(=O)[nH]1.
What is the InChIKey of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
The InChIKey is AWPUUSPIOHXDHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17N3O2/c1-11-9-14(10-16-17(22)19-13(3)20-18(16)23)12(2)21(11)15-7-5-4-6-8-15/h4-10H,3H2,1-2H3,(H,19,22)(H,20,23).
What are the key properties of 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione?
5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione has a molecular weight of 307.35 g/mol, XLogP of 0.71, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylidene]-2-methylidene-1,3-diazinane-4,6-dione is sourced from PubChem (CID 59723685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).