(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

C20H21N3O3 — CID 50857262

IUPAC(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(C(C)C)c2)C1=O
InChIInChI=1S/C20H21N3O3/c1-12(2)22-11-15(9-14(22)4)10-16-18(24)21-20(26)23(19(16)25)17-8-6-5-7-13(17)3/h5-12H,1-4H3,(H,21,24,26)/b16-10-
InChIKeyIVYMNSVIPRPZCY-YBEGLDIGSA-N
MW351.41 g/mol
LogP3.35
Rot. Bonds3

About (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione

(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50857262) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50857262
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC Name(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(C(C)C)c2)C1=O
InChIInChI=1S/C20H21N3O3/c1-12(2)22-11-15(9-14(22)4)10-16-18(24)21-20(26)23(19(16)25)17-8-6-5-7-13(17)3/h5-12H,1-4H3,(H,21,24,26)/b16-10-
InChIKeyIVYMNSVIPRPZCY-YBEGLDIGSA-N
XLogP3.35
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 53.35
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

(5Z)-1-(3,4-dimethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857282
(5Z)-1-(3-chlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857263
(5Z)-1-(3-bromophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857253
(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857272
(5Z)-5-[(3,4-dihydroxyphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione;hydrate
CID 18528969
5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diphenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857227
(5E)-5-[(5-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 6532773
(5E)-5-[[4-(diethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 1375958
(5Z)-5-[[3-bromo-4-(dimethylamino)phenyl]methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2481168
(5Z)-1-(4-ethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857075
5-[(4-bromothiophen-2-yl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 4876030
(5E)-5-[(3-fluoro-4-pyrrolidin-1-ylphenyl)methylidene]-1-(2-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 21378127

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50857262) is (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1ccccc1N1C(=O)NC(=O)/C(=C/c2cc(C)n(C(C)C)c2)C1=O.
What is the InChIKey of (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is IVYMNSVIPRPZCY-YBEGLDIGSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-12(2)22-11-15(9-14(22)4)10-16-18(24)21-20(26)23(19(16)25)17-8-6-5-7-13(17)3/h5-12H,1-4H3,(H,21,24,26)/b16-10-.
What are the key properties of (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 351.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50857262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).