4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid

C17H20N6O2 — CID 177377420

IUPAC4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
SMILESCc1nc2ncnn2c(NCCCC(=O)O)c1Cc1cccc(N)c1
InChIInChI=1S/C17H20N6O2/c1-11-14(9-12-4-2-5-13(18)8-12)16(19-7-3-6-15(24)25)23-17(22-11)20-10-21-23/h2,4-5,8,10,19H,3,6-7,9,18H2,1H3,(H,24,25)
InChIKeyJVHDAALXWYXFOY-UHFFFAOYSA-N
MW340.39 g/mol
LogP1.88
Rot. Bonds7

About 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid

4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid (PubChem CID 177377420) has the molecular formula C17H20N6O2 and a molecular weight of 340.39 g/mol. Its IUPAC name is 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
PubChem CID177377420
Molecular FormulaC17H20N6O2
Molecular Weight340.39 g/mol
Exact Mass340.16
IUPAC Name4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid
SMILESCc1nc2ncnn2c(NCCCC(=O)O)c1Cc1cccc(N)c1
InChIInChI=1S/C17H20N6O2/c1-11-14(9-12-4-2-5-13(18)8-12)16(19-7-3-6-15(24)25)23-17(22-11)20-10-21-23/h2,4-5,8,10,19H,3,6-7,9,18H2,1H3,(H,24,25)
InChIKeyJVHDAALXWYXFOY-UHFFFAOYSA-N
XLogP1.88
TPSA118.43 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.39
LogP ≤ 51.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid (CID 177377420) is 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid is Cc1nc2ncnn2c(NCCCC(=O)O)c1Cc1cccc(N)c1.
What is the InChIKey of 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
The InChIKey is JVHDAALXWYXFOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N6O2/c1-11-14(9-12-4-2-5-13(18)8-12)16(19-7-3-6-15(24)25)23-17(22-11)20-10-21-23/h2,4-5,8,10,19H,3,6-7,9,18H2,1H3,(H,24,25).
What are the key properties of 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid?
4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid has a molecular weight of 340.39 g/mol, XLogP of 1.88, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-[(3-aminophenyl)methyl]-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]amino]butanoic acid is sourced from PubChem (CID 177377420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).