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

C17H20N4O3 — CID 108787702

IUPAC3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
SMILESCc1cc(C)nc(NCCCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H20N4O3/c1-11-9-12(2)20-17(19-11)18-8-4-7-15(22)21-14-6-3-5-13(10-14)16(23)24/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
InChIKeyMYSPQJZHHGONPC-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.62
Rot. Bonds7

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

3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid (PubChem CID 108787702) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid.

Molecular Properties

Compound Name3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
PubChem CID108787702
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid
SMILESCc1cc(C)nc(NCCCC(=O)Nc2cccc(C(=O)O)c2)n1
InChIInChI=1S/C17H20N4O3/c1-11-9-12(2)20-17(19-11)18-8-4-7-15(22)21-14-6-3-5-13(10-14)16(23)24/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20)
InChIKeyMYSPQJZHHGONPC-UHFFFAOYSA-N
XLogP2.62
TPSA104.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 52.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-3-hydroxybenzoic acid
CID 108800780
N-[3,5-bis(trifluoromethyl)phenyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108787887
3-(4-carboxybutanoylamino)benzoic acid
CID 735327
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]butanamide
CID 108800716
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(4-sulfamoylphenyl)butanamide
CID 108787748
3-(5-bromopentanoylamino)benzoic acid
CID 107908251
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(trifluoromethyl)phenyl]butanamide
CID 108787713
2-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]-4-methyl-N-phenyl-1,3-thiazole-5-carboxamide
CID 108787864
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[2-(4-methylanilino)phenyl]butanamide
CID 108800818
3-[(2-chloroacetyl)amino]benzoic acid;hydrochloride
CID 67825046
3-(7-aminoheptanoylamino)benzoic acid
CID 61157847
3-[3-(ethylamino)propanoylamino]benzoic acid
CID 62835721

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid?
The IUPAC name of 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid (CID 108787702) is 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid.
What is the SMILES notation for 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid?
The canonical SMILES for 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid is Cc1cc(C)nc(NCCCC(=O)Nc2cccc(C(=O)O)c2)n1.
What is the InChIKey of 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid?
The InChIKey is MYSPQJZHHGONPC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-9-12(2)20-17(19-11)18-8-4-7-15(22)21-14-6-3-5-13(10-14)16(23)24/h3,5-6,9-10H,4,7-8H2,1-2H3,(H,21,22)(H,23,24)(H,18,19,20).
What are the key properties of 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid?
3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.62, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(4,6-dimethylpyrimidin-2-yl)amino]butanoylamino]benzoic acid is sourced from PubChem (CID 108787702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).