3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid

C7H9ClN4O3 — CID 62859297

IUPAC3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
SMILESCOc1nc(Cl)nc(NCCC(=O)O)n1
InChIInChI=1S/C7H9ClN4O3/c1-15-7-11-5(8)10-6(12-7)9-3-2-4(13)14/h2-3H2,1H3,(H,13,14)(H,9,10,11,12)
InChIKeyPWIILBAGYMNBKW-UHFFFAOYSA-N
MW232.63 g/mol
LogP0.42
Rot. Bonds5

About 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid (PubChem CID 62859297) has the molecular formula C7H9ClN4O3 and a molecular weight of 232.63 g/mol. Its IUPAC name is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
PubChem CID62859297
Molecular FormulaC7H9ClN4O3
Molecular Weight232.63 g/mol
Exact Mass232.04
IUPAC Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
SMILESCOc1nc(Cl)nc(NCCC(=O)O)n1
InChIInChI=1S/C7H9ClN4O3/c1-15-7-11-5(8)10-6(12-7)9-3-2-4(13)14/h2-3H2,1H3,(H,13,14)(H,9,10,11,12)
InChIKeyPWIILBAGYMNBKW-UHFFFAOYSA-N
XLogP0.42
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.63
LogP ≤ 50.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid with MolForge

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Related Compounds

4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid
CID 80539533
3-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83113419
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
CID 62857957
2-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethoxy]ethanol
CID 62858323
3-[[4-(azepan-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]propanoic acid
CID 122048209
1-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethylamino]propan-2-ol
CID 113430529
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpentanoic acid
CID 62857641
3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62858233
ethyl 3-[(4-chloro-6-ethoxy-1,3,5-triazin-2-yl)amino]propanoate
CID 62858556
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-N-propan-2-ylpropanamide
CID 112695001
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanamide
CID 62858479
3-[(4-chloro-6-propoxy-1,3,5-triazin-2-yl)amino]-N-propylpropanamide
CID 62863465

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid?
The IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid (CID 62859297) is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid.
What is the SMILES notation for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid?
The canonical SMILES for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid is COc1nc(Cl)nc(NCCC(=O)O)n1.
What is the InChIKey of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid?
The InChIKey is PWIILBAGYMNBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9ClN4O3/c1-15-7-11-5(8)10-6(12-7)9-3-2-4(13)14/h2-3H2,1H3,(H,13,14)(H,9,10,11,12).
What are the key properties of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid?
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid has a molecular weight of 232.63 g/mol, XLogP of 0.42, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid is sourced from PubChem (CID 62859297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).