4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

C14H13Cl2N3O2 — CID 103233787

IUPAC4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3O2/c15-10-2-1-9(12(16)5-10)3-4-17-7-13-11(14(20)21)6-18-8-19-13/h1-2,5-6,8,17H,3-4,7H2,(H,20,21)
InChIKeyAXCAFXLNFBQLOQ-UHFFFAOYSA-N
MW326.18 g/mol
LogP2.81
Rot. Bonds6

About 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid

4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (PubChem CID 103233787) has the molecular formula C14H13Cl2N3O2 and a molecular weight of 326.18 g/mol. Its IUPAC name is 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
PubChem CID103233787
Molecular FormulaC14H13Cl2N3O2
Molecular Weight326.18 g/mol
Exact Mass325.04
IUPAC Name4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
SMILESO=C(O)c1cncnc1CNCCc1ccc(Cl)cc1Cl
InChIInChI=1S/C14H13Cl2N3O2/c15-10-2-1-9(12(16)5-10)3-4-17-7-13-11(14(20)21)6-18-8-19-13/h1-2,5-6,8,17H,3-4,7H2,(H,20,21)
InChIKeyAXCAFXLNFBQLOQ-UHFFFAOYSA-N
XLogP2.81
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.18
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid 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

4-[(2-hydroxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103238229
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
2-(2,4-dichlorophenyl)-N-[(2,4-dichlorophenyl)methyl]ethanamine
CID 17209606
4-[(2-thiophen-2-ylethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103235532
4-[(2-carbamoyloxyethylamino)methyl]pyrimidine-5-carboxylic acid
CID 103262153
3-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid
CID 103233798
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]-1,3-thiazole-2-carboxylic acid
CID 103233818
4-[[2-(3-hydroxypropylsulfanyl)ethylamino]methyl]pyrimidine-5-carboxylic acid
CID 106305652
4-[(2,6-dichloro-4-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 103261267
4-[(2-chloro-5-fluoroanilino)methyl]pyrimidine-5-carboxylic acid
CID 107528906
4-[2-(2,4-dichlorophenyl)ethylamino]butanoic acid
CID 43377886
N-[(5-chloro-1,3-thiazol-2-yl)methyl]-2-(2,4-dichlorophenyl)ethanamine
CID 104878329

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The IUPAC name of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid (CID 103233787) is 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is O=C(O)c1cncnc1CNCCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
The InChIKey is AXCAFXLNFBQLOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13Cl2N3O2/c15-10-2-1-9(12(16)5-10)3-4-17-7-13-11(14(20)21)6-18-8-19-13/h1-2,5-6,8,17H,3-4,7H2,(H,20,21).
What are the key properties of 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid?
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid has a molecular weight of 326.18 g/mol, XLogP of 2.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]pyrimidine-5-carboxylic acid is sourced from PubChem (CID 103233787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).