(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

C22H15Cl2N3O3 — CID 126241993

IUPAC(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H15Cl2N3O3/c1-13-18(24)5-2-6-19(13)27-21(29)17(20(28)25-22(27)30)12-16-4-3-11-26(16)15-9-7-14(23)8-10-15/h2-12H,1H3,(H,25,28,30)/b17-12+
InChIKeyBRXUDRLWRDGDHI-SFQUDFHCSA-N
MW440.29 g/mol
LogP4.76
Rot. Bonds3

About (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 126241993) has the molecular formula C22H15Cl2N3O3 and a molecular weight of 440.29 g/mol. Its IUPAC name is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID126241993
Molecular FormulaC22H15Cl2N3O3
Molecular Weight440.29 g/mol
Exact Mass439.05
IUPAC Name(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
SMILESCc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)C1=O
InChIInChI=1S/C22H15Cl2N3O3/c1-13-18(24)5-2-6-19(13)27-21(29)17(20(28)25-22(27)30)12-16-4-3-11-26(16)15-9-7-14(23)8-10-15/h2-12H,1H3,(H,25,28,30)/b17-12+
InChIKeyBRXUDRLWRDGDHI-SFQUDFHCSA-N
XLogP4.76
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.29
LogP ≤ 54.76
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

(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126235570
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-fluorophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126080964
(5Z)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(3-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2281760
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126123401
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-nitrophenyl)pyrrol-2-yl]methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 126113773
(5E)-1-(3-chloro-2-methylphenyl)-2-sulfanylidene-5-[[1-[3-(trifluoromethyl)phenyl]pyrrol-2-yl]methylidene]-1,3-diazinane-4,6-dione
CID 126104995
(5E)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1-(4-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 2281301
3-[2-[(Z)-[1-(3-chloro-2-methylphenyl)-4,6-dioxo-2-sulfanylidene-1,3-diazinan-5-ylidene]methyl]pyrrol-1-yl]benzoic acid
CID 5433443
(5Z)-5-[[1-[4-(dimethylamino)phenyl]pyrrol-2-yl]methylidene]-1-(2-fluorophenyl)-1,3-diazinane-2,4,6-trione
CID 1340644
(5E)-1-phenyl-5-[(1-phenylpyrrol-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6228822
5-[[1-(3-chloro-4-methylphenyl)pyrrol-2-yl]methylidene]-1-(3,5-dimethylphenyl)-1,3-diazinane-2,4,6-trione
CID 3612986
(5Z)-5-[[1-(4-iodophenyl)pyrrol-2-yl]methylidene]-1-(4-methylphenyl)-1,3-diazinane-2,4,6-trione
CID 2289453

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 126241993) is (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is Cc1c(Cl)cccc1N1C(=O)NC(=O)/C(=C\c2cccn2-c2ccc(Cl)cc2)C1=O.
What is the InChIKey of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is BRXUDRLWRDGDHI-SFQUDFHCSA-N. The full InChI is InChI=1S/C22H15Cl2N3O3/c1-13-18(24)5-2-6-19(13)27-21(29)17(20(28)25-22(27)30)12-16-4-3-11-26(16)15-9-7-14(23)8-10-15/h2-12H,1H3,(H,25,28,30)/b17-12+.
What are the key properties of (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 440.29 g/mol, XLogP of 4.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(3-chloro-2-methylphenyl)-5-[[1-(4-chlorophenyl)pyrrol-2-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 126241993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).