4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid

C17H20N4O4 — CID 108800780

IUPAC4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc(C(=O)O)cc2O)n1
InChIInChI=1S/C17H20N4O4/c1-10-8-11(2)20-17(19-10)18-7-3-4-15(23)21-13-6-5-12(16(24)25)9-14(13)22/h5-6,8-9,22H,3-4,7H2,1-2H3,(H,21,23)(H,24,25)(H,18,19,20)
InChIKeyAALDLCUVEBPYDN-UHFFFAOYSA-N
MW344.37 g/mol
LogP2.33
Rot. Bonds7

About 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid

4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid (PubChem CID 108800780) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid.

Molecular Properties

Compound Name4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
PubChem CID108800780
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
SMILESCc1cc(C)nc(NCCCC(=O)Nc2ccc(C(=O)O)cc2O)n1
InChIInChI=1S/C17H20N4O4/c1-10-8-11(2)20-17(19-10)18-7-3-4-15(23)21-13-6-5-12(16(24)25)9-14(13)22/h5-6,8-9,22H,3-4,7H2,1-2H3,(H,21,23)(H,24,25)(H,18,19,20)
InChIKeyAALDLCUVEBPYDN-UHFFFAOYSA-N
XLogP2.33
TPSA124.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 52.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic 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

3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
CID 108787702
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 108787713
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4,5-dimethyl-1,3-thiazol-2-yl)butanamide
CID 108787881
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-pyrrolidin-1-ylsulfonylphenyl)butanamide
CID 108800741
3-hydroxy-4-(3-phenylpropanoylamino)benzoic acid
CID 60826360
(2S)-2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-2-phenylacetic acid
CID 108808824
4-[[2-(3,5-dimethylpyrazol-1-yl)acetyl]amino]-3-hydroxybenzoic acid
CID 60827241
3-hydroxy-4-[(2-methoxyacetyl)amino]benzoic acid
CID 61277367
3-hydroxy-4-[(2-methylsulfanylacetyl)amino]benzoic acid
CID 60826514

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid?
The IUPAC name of 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid (CID 108800780) is 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid.
What is the SMILES notation for 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid?
The canonical SMILES for 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid is Cc1cc(C)nc(NCCCC(=O)Nc2ccc(C(=O)O)cc2O)n1.
What is the InChIKey of 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid?
The InChIKey is AALDLCUVEBPYDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O4/c1-10-8-11(2)20-17(19-10)18-7-3-4-15(23)21-13-6-5-12(16(24)25)9-14(13)22/h5-6,8-9,22H,3-4,7H2,1-2H3,(H,21,23)(H,24,25)(H,18,19,20).
What are the key properties of 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid?
4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid has a molecular weight of 344.37 g/mol, XLogP of 2.33, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid is sourced from PubChem (CID 108800780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).