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

C20H17Cl2N3O3 — CID 50854061

IUPAC(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccn(C2CCCC2)c1
InChIInChI=1S/C20H17Cl2N3O3/c21-15-6-3-7-16(17(15)22)25-19(27)14(18(26)23-20(25)28)10-12-8-9-24(11-12)13-4-1-2-5-13/h3,6-11,13H,1-2,4-5H2,(H,23,26,28)/b14-10-
InChIKeyJLQPZFUFVPRINM-UVTDQMKNSA-N
MW418.28 g/mol
LogP4.58
Rot. Bonds3

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

(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (PubChem CID 50854061) has the molecular formula C20H17Cl2N3O3 and a molecular weight of 418.28 g/mol. Its IUPAC name is (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
PubChem CID50854061
Molecular FormulaC20H17Cl2N3O3
Molecular Weight418.28 g/mol
Exact Mass417.06
IUPAC Name(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccn(C2CCCC2)c1
InChIInChI=1S/C20H17Cl2N3O3/c21-15-6-3-7-16(17(15)22)25-19(27)14(18(26)23-20(25)28)10-12-8-9-24(11-12)13-4-1-2-5-13/h3,6-11,13H,1-2,4-5H2,(H,23,26,28)/b14-10-
InChIKeyJLQPZFUFVPRINM-UVTDQMKNSA-N
XLogP4.58
TPSA71.41 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.28
LogP ≤ 54.58
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)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854617
5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854111
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(dimethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1304752
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(4-ethylphenyl)-1,3-diazinane-2,4,6-trione
CID 50854938
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3,4-dichlorophenyl)-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854846
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-(3-ethoxyphenyl)-1,3-diazinane-2,4,6-trione
CID 50854887
(5Z)-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1-phenyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 50854883
(5Z)-1-[4-(1-adamantyl)phenyl]-5-[(1-cyclohexylpyrrol-3-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 50854948
(5E)-1-(2,3-dichlorophenyl)-5-[(5-iodofuran-2-yl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2266296
(5E)-1-(2,3-dichlorophenyl)-5-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 126237371
(5E)-5-[(5-bromofuran-2-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione
CID 126113832
(5E)-1-(2,3-dichlorophenyl)-5-[(4-hydroxy-3-methoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 126070569

Frequently Asked Questions

What is the IUPAC name of (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione (CID 50854061) is (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2cccc(Cl)c2Cl)C(=O)/C1=C\c1ccn(C2CCCC2)c1.
What is the InChIKey of (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
The InChIKey is JLQPZFUFVPRINM-UVTDQMKNSA-N. The full InChI is InChI=1S/C20H17Cl2N3O3/c21-15-6-3-7-16(17(15)22)25-19(27)14(18(26)23-20(25)28)10-12-8-9-24(11-12)13-4-1-2-5-13/h3,6-11,13H,1-2,4-5H2,(H,23,26,28)/b14-10-.
What are the key properties of (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione?
(5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione has a molecular weight of 418.28 g/mol, XLogP of 4.58, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-5-[(1-cyclopentylpyrrol-3-yl)methylidene]-1-(2,3-dichlorophenyl)-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 50854061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).