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

C19H17Cl2N3O3 — CID 50857272

IUPAC(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cn1C(C)C
InChIInChI=1S/C19H17Cl2N3O3/c1-10(2)23-9-12(6-11(23)3)7-14-17(25)22-19(27)24(18(14)26)13-4-5-15(20)16(21)8-13/h4-10H,1-3H3,(H,22,25,27)/b14-7-
InChIKeyTYNZOILKHPGJJA-AUWJEWJLSA-N
MW406.27 g/mol
LogP4.35
Rot. Bonds3

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

(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 50857272) has the molecular formula C19H17Cl2N3O3 and a molecular weight of 406.27 g/mol. Its IUPAC name is (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID50857272
Molecular FormulaC19H17Cl2N3O3
Molecular Weight406.27 g/mol
Exact Mass405.06
IUPAC Name(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cn1C(C)C
InChIInChI=1S/C19H17Cl2N3O3/c1-10(2)23-9-12(6-11(23)3)7-14-17(25)22-19(27)24(18(14)26)13-4-5-15(20)16(21)8-13/h4-10H,1-3H3,(H,22,25,27)/b14-7-
InChIKeyTYNZOILKHPGJJA-AUWJEWJLSA-N
XLogP4.35
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 54.35
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-chlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857263
(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-bromophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857253
(5Z)-1-(2-methylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50857262
(5Z)-5-[(3,4-dichlorophenyl)methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2248696
1-(3,4-dichlorophenyl)-5-[(3-iodophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 5039347
(5Z)-1-(4-ethylphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857075
(5E)-1-(3,4-dichlorophenyl)-5-[(2,2,4-trimethyl-1-propan-2-yl-3,4-dihydroquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 132679858
(5Z)-1-(3,4-dichlorophenyl)-5-[(3,5-dichloro-4-propoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2179048
(5Z)-1-(4-ethoxyphenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50857170
(5Z)-1-(3,4-dichlorophenyl)-5-[(1,2,2,4-tetramethylquinolin-6-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50864396
1-(3-chloro-4-methylphenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6809244

Frequently Asked Questions

What is the IUPAC name of (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione (CID 50857272) is (5Z)-1-(3,4-dichlorophenyl)-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-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is Cc1cc(/C=C2/C(=O)NC(=O)N(c3ccc(Cl)c(Cl)c3)C2=O)cn1C(C)C.
What is the InChIKey of (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is TYNZOILKHPGJJA-AUWJEWJLSA-N. The full InChI is InChI=1S/C19H17Cl2N3O3/c1-10(2)23-9-12(6-11(23)3)7-14-17(25)22-19(27)24(18(14)26)13-4-5-15(20)16(21)8-13/h4-10H,1-3H3,(H,22,25,27)/b14-7-.
What are the key properties of (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione?
(5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 406.27 g/mol, XLogP of 4.35, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-1-(3,4-dichlorophenyl)-5-[(5-methyl-1-propan-2-ylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50857272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).