(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

C21H18ClN3O3 — CID 2201904

IUPAC(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H18ClN3O3/c22-15-5-9-17(10-6-15)25-20(27)18(19(26)23-21(25)28)13-14-3-7-16(8-4-14)24-11-1-2-12-24/h3-10,13H,1-2,11-12H2,(H,23,26,28)/b18-13+
InChIKeyQZANPHGZCVRPOS-QGOAFFKASA-N
MW395.85 g/mol
LogP3.61
Rot. Bonds3

About (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione

(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 2201904) has the molecular formula C21H18ClN3O3 and a molecular weight of 395.85 g/mol. Its IUPAC name is (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

Compound Name(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
PubChem CID2201904
Molecular FormulaC21H18ClN3O3
Molecular Weight395.85 g/mol
Exact Mass395.10
IUPAC Name(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
SMILESO=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1
InChIInChI=1S/C21H18ClN3O3/c22-15-5-9-17(10-6-15)25-20(27)18(19(26)23-21(25)28)13-14-3-7-16(8-4-14)24-11-1-2-12-24/h3-10,13H,1-2,11-12H2,(H,23,26,28)/b18-13+
InChIKeyQZANPHGZCVRPOS-QGOAFFKASA-N
XLogP3.61
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.85
LogP ≤ 53.61
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': 'anil_di_alk_B(251)', '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-(4-chlorophenyl)-5-[(4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6935141
(5E)-1-(4-chlorophenyl)-5-[(4-morpholin-4-ylphenyl)methylidene]-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 1323842
(5E)-5-[[4-(4-chlorophenyl)sulfanylphenyl]methylidene]-1-phenyl-1,3-diazinane-2,4,6-trione
CID 2187345
(5E)-1-(4-chlorophenyl)-5-[(4-ethoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 1363676
(5Z)-1-(4-chlorophenyl)-5-[[4-(diethylamino)phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 1380863
1-(4-chlorophenyl)-5-[(4-prop-2-ynoxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 2884661
1-(4-chlorophenyl)-5-[[4-[(4-chlorophenyl)methoxy]phenyl]methylidene]-1,3-diazinane-2,4,6-trione
CID 4290695
(5Z)-5-[[4-[(2S)-butan-2-yl]oxyphenyl]methylidene]-1-(4-chlorophenyl)-1,3-diazinane-2,4,6-trione
CID 1323557
1-(4-chlorophenyl)-5-(thiophen-3-ylmethylidene)-1,3-diazinane-2,4,6-trione
CID 879136
1-(4-chlorophenyl)-5-[(3,5-dichloro-4-hydroxyphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6708495
5-[(4-piperidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 21212299
(5E)-1-(4-chlorophenyl)-5-[(2-chlorophenyl)methylidene]-1,3-diazinane-2,4,6-trione
CID 6148901

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The IUPAC name of (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione (CID 2201904) is (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione.
What is the SMILES notation for (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The canonical SMILES for (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is O=C1NC(=O)N(c2ccc(Cl)cc2)C(=O)/C1=C/c1ccc(N2CCCC2)cc1.
What is the InChIKey of (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
The InChIKey is QZANPHGZCVRPOS-QGOAFFKASA-N. The full InChI is InChI=1S/C21H18ClN3O3/c22-15-5-9-17(10-6-15)25-20(27)18(19(26)23-21(25)28)13-14-3-7-16(8-4-14)24-11-1-2-12-24/h3-10,13H,1-2,11-12H2,(H,23,26,28)/b18-13+.
What are the key properties of (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione?
(5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 395.85 g/mol, XLogP of 3.61, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(4-chlorophenyl)-5-[(4-pyrrolidin-1-ylphenyl)methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 2201904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).