methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

C20H21N5O3 — CID 135576722

IUPACmethyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C20H21N5O3/c1-12-9-18(26)23-20(22-12)24-21-11-16-10-13(2)25(14(16)3)17-7-5-15(6-8-17)19(27)28-4/h5-11H,1-4H3,(H2,22,23,24,26)/b21-11+
InChIKeyRGWQWESPNKICBN-SRZZPIQSSA-N
MW379.42 g/mol
LogP2.72
Rot. Bonds5

About methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate

methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (PubChem CID 135576722) has the molecular formula C20H21N5O3 and a molecular weight of 379.42 g/mol. Its IUPAC name is methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
PubChem CID135576722
Molecular FormulaC20H21N5O3
Molecular Weight379.42 g/mol
Exact Mass379.16
IUPAC Namemethyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1
InChIInChI=1S/C20H21N5O3/c1-12-9-18(26)23-20(22-12)24-21-11-16-10-13(2)25(14(16)3)17-7-5-15(6-8-17)19(27)28-4/h5-11H,1-4H3,(H2,22,23,24,26)/b21-11+
InChIKeyRGWQWESPNKICBN-SRZZPIQSSA-N
XLogP2.72
TPSA101.37 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.42
LogP ≤ 52.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-acetylpyridine 4-[4-Carbethoxyphenyl]-3-thiosemicarbazone
CID 9602721
methyl 4-[3-[(E)-(dimethylhydrazinylidene)methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 6900635
methyl 4-{2-[2-(3,5-dimethyl-1H-pyrazol-1-yl)-5-ethyl-4-methyl-6-oxo-1,6-dihydropyrimidin-1-yl]acetamido}benzoate
CID 27656473
methyl 4-(3-(3,5-dimethyl-1-(4-methyl-6-oxo-1,6-dihydropyrimidin-2-yl)-1H-pyrazol-4-yl)propanamido)benzoate
CID 135885897
ethyl 4-[({2-[(1-methyl-1H-pyrrol-2-yl)acetyl]hydrazinyl}carbonothioyl)amino]benzoate
CID 1298371
Methyl 4-(2,5-dimethyl-3-{[1-methyl-2,4,6-trioxotetrahydro-5(2H)-pyrimidinyliden]methyl}-1H-pyrrol-1-YL)benzoate
CID 1342385
Methyl 4-[3-[[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 2318261
Ethyl 4-[2,5-dimethyl-3-[[[2-(trifluoromethyl)phenyl]carbamothioylhydrazinylidene]methyl]pyrrol-1-yl]benzoate
CID 2406259
Methyl 4-[2,5-dimethyl-3-[[[3-(trifluoromethyl)benzoyl]hydrazinylidene]methyl]pyrrol-1-yl]-3-methylbenzoate
CID 3692756
Ethyl 4-[[2-[2-[[2,5-dimethyl-1-[2-(trifluoromethyl)phenyl]pyrrol-3-yl]methylidene]hydrazinyl]-2-oxoacetyl]amino]benzoate
CID 3729317
Ethyl 4-[3-[[(4-cyano-2-fluorobenzoyl)hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 4433308
methyl 4-[3-[(Z)-[[2-(2-fluoroanilino)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 5667463

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The IUPAC name of methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate (CID 135576722) is methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The canonical SMILES for methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is COC(=O)c1ccc(-n2c(C)cc(/C=N/Nc3nc(C)cc(=O)[nH]3)c2C)cc1.
What is the InChIKey of methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
The InChIKey is RGWQWESPNKICBN-SRZZPIQSSA-N. The full InChI is InChI=1S/C20H21N5O3/c1-12-9-18(26)23-20(22-12)24-21-11-16-10-13(2)25(14(16)3)17-7-5-15(6-8-17)19(27)28-4/h5-11H,1-4H3,(H2,22,23,24,26)/b21-11+.
What are the key properties of methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate?
methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate has a molecular weight of 379.42 g/mol, XLogP of 2.72, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2,5-dimethyl-3-[(E)-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)hydrazinylidene]methyl]pyrrol-1-yl]benzoate is sourced from PubChem (CID 135576722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).