4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride

C20H21Cl2N5O2 — CID 71499990

IUPAC4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride
SMILESCOCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.Cl
InChIInChI=1S/C20H20ClN5O2.ClH/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21;/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26);1H
InChIKeyZOMWYRGWIYHLGP-UHFFFAOYSA-N
MW434.33 g/mol
LogP4.42
Rot. Bonds8

About 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride

4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride (PubChem CID 71499990) has the molecular formula C20H21Cl2N5O2 and a molecular weight of 434.33 g/mol. Its IUPAC name is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride.

Molecular Properties

Compound Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride
PubChem CID71499990
Molecular FormulaC20H21Cl2N5O2
Molecular Weight434.33 g/mol
Exact Mass433.11
IUPAC Name4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride
SMILESCOCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.Cl
InChIInChI=1S/C20H20ClN5O2.ClH/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21;/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26);1H
InChIKeyZOMWYRGWIYHLGP-UHFFFAOYSA-N
XLogP4.42
TPSA88.17 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 54.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride 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

methyl 4-[[2-(2,3-dichloroanilino)pyrimidin-4-yl]amino]benzoate
CID 112905974
4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoic acid
CID 70702136
methyl 4-[[4-(2-methoxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112904543
2-(3-chloro-2-methylanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299894
methyl 2-[[2-(4-acetylanilino)pyrimidin-4-yl]amino]benzoate
CID 112905697
2-chloro-N-[4-(2-methoxyethylcarbamoyl)phenyl]benzamide
CID 17218190
4-N-(2-chlorophenyl)-2-N-(3,5-dichlorophenyl)pyrimidine-2,4-diamine
CID 112903612
2-(4-bromoanilino)-N-(2-methoxyethyl)pyrimidine-4-carboxamide
CID 109299902
4-N-(2-chlorophenyl)-2-N-propylpyrimidine-2,4-diamine
CID 84501147
methyl 4-[[4-(2-chloroanilino)-6-methylpyrimidin-2-yl]amino]benzoate
CID 112929619
methyl 4-[[4-(2-propan-2-yloxyanilino)pyrimidin-2-yl]amino]benzoate
CID 112905116
N-(2-chlorophenyl)-2-(2-methoxyethylamino)pyrimidine-4-carboxamide
CID 109299706

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride?
The IUPAC name of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride (CID 71499990) is 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride.
What is the SMILES notation for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride?
The canonical SMILES for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride is COCCNC(=O)c1ccc(Nc2nccc(Nc3ccccc3Cl)n2)cc1.Cl.
What is the InChIKey of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride?
The InChIKey is ZOMWYRGWIYHLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20ClN5O2.ClH/c1-28-13-12-22-19(27)14-6-8-15(9-7-14)24-20-23-11-10-18(26-20)25-17-5-3-2-4-16(17)21;/h2-11H,12-13H2,1H3,(H,22,27)(H2,23,24,25,26);1H.
What are the key properties of 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride?
4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride has a molecular weight of 434.33 g/mol, XLogP of 4.42, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(2-chloroanilino)pyrimidin-2-yl]amino]-N-(2-methoxyethyl)benzamide;hydrochloride is sourced from PubChem (CID 71499990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).