4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid

C17H21N5O4 — CID 164611201

IUPAC4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(NCCCC(=O)O)nc(-c2ccccc2)n1
InChIInChI=1S/C17H21N5O4/c23-13(24)8-4-10-18-16-20-15(12-6-2-1-3-7-12)21-17(22-16)19-11-5-9-14(25)26/h1-3,6-7H,4-5,8-11H2,(H,23,24)(H,25,26)(H2,18,19,20,21,22)
InChIKeyRSGDWYIUAZGFIY-UHFFFAOYSA-N
MW359.39 g/mol
LogP2.09
Rot. Bonds11

About 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid

4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid (PubChem CID 164611201) has the molecular formula C17H21N5O4 and a molecular weight of 359.39 g/mol. Its IUPAC name is 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid
PubChem CID164611201
Molecular FormulaC17H21N5O4
Molecular Weight359.39 g/mol
Exact Mass359.16
IUPAC Name4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid
SMILESO=C(O)CCCNc1nc(NCCCC(=O)O)nc(-c2ccccc2)n1
InChIInChI=1S/C17H21N5O4/c23-13(24)8-4-10-18-16-20-15(12-6-2-1-3-7-12)21-17(22-16)19-11-5-9-14(25)26/h1-3,6-7H,4-5,8-11H2,(H,23,24)(H,25,26)(H2,18,19,20,21,22)
InChIKeyRSGDWYIUAZGFIY-UHFFFAOYSA-N
XLogP2.09
TPSA137.33 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 52.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid (CID 164611201) is 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid is O=C(O)CCCNc1nc(NCCCC(=O)O)nc(-c2ccccc2)n1.
What is the InChIKey of 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid?
The InChIKey is RSGDWYIUAZGFIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O4/c23-13(24)8-4-10-18-16-20-15(12-6-2-1-3-7-12)21-17(22-16)19-11-5-9-14(25)26/h1-3,6-7H,4-5,8-11H2,(H,23,24)(H,25,26)(H2,18,19,20,21,22).
What are the key properties of 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid?
4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid has a molecular weight of 359.39 g/mol, XLogP of 2.09, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-carboxypropylamino)-6-phenyl-1,3,5-triazin-2-yl]amino]butanoic acid is sourced from PubChem (CID 164611201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).