4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid

C17H20N4O3 — CID 108796515

IUPAC4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)NCCCC(=O)O)cc2)n1
InChIInChI=1S/C17H20N4O3/c1-11-10-12(2)20-17(19-11)21-14-7-5-13(6-8-14)16(24)18-9-3-4-15(22)23/h5-8,10H,3-4,9H2,1-2H3,(H,18,24)(H,22,23)(H,19,20,21)
InChIKeyMZSKXFXZMAZNPK-UHFFFAOYSA-N
MW328.37 g/mol
LogP2.43
Rot. Bonds7

About 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid

4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid (PubChem CID 108796515) has the molecular formula C17H20N4O3 and a molecular weight of 328.37 g/mol. Its IUPAC name is 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
PubChem CID108796515
Molecular FormulaC17H20N4O3
Molecular Weight328.37 g/mol
Exact Mass328.15
IUPAC Name4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid
SMILESCc1cc(C)nc(Nc2ccc(C(=O)NCCCC(=O)O)cc2)n1
InChIInChI=1S/C17H20N4O3/c1-11-10-12(2)20-17(19-11)21-14-7-5-13(6-8-14)16(24)18-9-3-4-15(22)23/h5-8,10H,3-4,9H2,1-2H3,(H,18,24)(H,22,23)(H,19,20,21)
InChIKeyMZSKXFXZMAZNPK-UHFFFAOYSA-N
XLogP2.43
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 ≤ 52.43
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

N-(3-aminopropyl)-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796599
N-[3-(diethylamino)propyl]-4-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 108796560
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(3-morpholin-4-ylpropyl)benzamide
CID 71708502
N-butyl-3-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
CID 99780131
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(4-fluorophenyl)methyl]benzamide
CID 108807948
4-(3-carboxypropylcarbamoyl)benzoic acid
CID 119112063
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-(2-indol-1-ylethyl)benzamide
CID 108726459
3-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-4-methylbenzoic acid
CID 108807870
4-[(2-methylpyridine-4-carbonyl)amino]butanoic acid
CID 106752465
2-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]-2-methylbutanoic acid
CID 108807858
4-[(4,6-dimethylpyrimidin-2-yl)amino]-N-pyrimidin-2-ylbenzamide
CID 108796607
7-[(4-methylbenzoyl)amino]heptanoic acid
CID 24695278

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid?
The IUPAC name of 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid (CID 108796515) is 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid?
The canonical SMILES for 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid is Cc1cc(C)nc(Nc2ccc(C(=O)NCCCC(=O)O)cc2)n1.
What is the InChIKey of 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid?
The InChIKey is MZSKXFXZMAZNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3/c1-11-10-12(2)20-17(19-11)21-14-7-5-13(6-8-14)16(24)18-9-3-4-15(22)23/h5-8,10H,3-4,9H2,1-2H3,(H,18,24)(H,22,23)(H,19,20,21).
What are the key properties of 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid?
4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid has a molecular weight of 328.37 g/mol, XLogP of 2.43, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[(4,6-dimethylpyrimidin-2-yl)amino]benzoyl]amino]butanoic acid is sourced from PubChem (CID 108796515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).