(5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione

C23H21ClN4O2 — CID 17186550

IUPAC(5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCc1ccnc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4cccc(Cl)c4)C3=O)c2C)c1
InChIInChI=1S/C23H21ClN4O2/c1-14-7-8-25-21(9-14)28-15(2)10-18(16(28)3)12-20-22(29)27(23(30)26-20)13-17-5-4-6-19(24)11-17/h4-12H,13H2,1-3H3,(H,26,30)/b20-12+
InChIKeyBAROFUHPEKIBSF-UDWIEESQSA-N
MW420.90 g/mol
LogP4.54
Rot. Bonds4

About (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione

(5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione (PubChem CID 17186550) has the molecular formula C23H21ClN4O2 and a molecular weight of 420.90 g/mol. Its IUPAC name is (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
PubChem CID17186550
Molecular FormulaC23H21ClN4O2
Molecular Weight420.90 g/mol
Exact Mass420.14
IUPAC Name(5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
SMILESCc1ccnc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4cccc(Cl)c4)C3=O)c2C)c1
InChIInChI=1S/C23H21ClN4O2/c1-14-7-8-25-21(9-14)28-15(2)10-18(16(28)3)12-20-22(29)27(23(30)26-20)13-17-5-4-6-19(24)11-17/h4-12H,13H2,1-3H3,(H,26,30)/b20-12+
InChIKeyBAROFUHPEKIBSF-UDWIEESQSA-N
XLogP4.54
TPSA67.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.90
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'ene_rhod_F(8)', 'substructure': 'N/A'}, {'alert_name': 'hydantoin', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]-3-prop-2-enylimidazolidine-2,4-dione
CID 126141836
(5E)-5-[[1-(3-chloro-2-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(3-methylphenyl)methyl]imidazolidine-2,4-dione
CID 126230128
(5Z)-3-benzyl-5-[[1-(2-ethylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 25250588
4-[2,5-dimethyl-3-[(Z)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]benzenesulfonamide
CID 5429450
methyl 3-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]-4-methylbenzoate
CID 126251577
4-[3-[(E)-(1-benzyl-2,5-dioxoimidazolidin-4-ylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzenesulfonamide
CID 1492504
(5E)-3-benzyl-5-[[1-(4-bromo-2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 126242847
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-ethylimidazolidine-2,4-dione
CID 126241031
2-[[4-[2,5-dimethyl-3-[(E)-[1-[(3-methylphenyl)methyl]-2,5-dioxoimidazolidin-4-ylidene]methyl]pyrrol-1-yl]phenoxy]methyl]benzonitrile
CID 126241737
(5Z)-5-[[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]-3-[(2-fluorophenyl)methyl]imidazolidine-2,4-dione
CID 126076286
(5Z)-3-(3-chlorophenyl)-5-[[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 46500101
(5Z)-3-[(4-bromophenyl)methyl]-5-[[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]methylidene]imidazolidine-2,4-dione
CID 2284911

Frequently Asked Questions

What is the IUPAC name of (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The IUPAC name of (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione (CID 17186550) is (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione.
What is the SMILES notation for (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The canonical SMILES for (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione is Cc1ccnc(-n2c(C)cc(/C=C3/NC(=O)N(Cc4cccc(Cl)c4)C3=O)c2C)c1.
What is the InChIKey of (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
The InChIKey is BAROFUHPEKIBSF-UDWIEESQSA-N. The full InChI is InChI=1S/C23H21ClN4O2/c1-14-7-8-25-21(9-14)28-15(2)10-18(16(28)3)12-20-22(29)27(23(30)26-20)13-17-5-4-6-19(24)11-17/h4-12H,13H2,1-3H3,(H,26,30)/b20-12+.
What are the key properties of (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione?
(5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione has a molecular weight of 420.90 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3-[(3-chlorophenyl)methyl]-5-[[2,5-dimethyl-1-(4-methyl-2-pyridinyl)pyrrol-3-yl]methylidene]imidazolidine-2,4-dione is sourced from PubChem (CID 17186550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).