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

C8H11ClN4O3 — CID 62857957

IUPAC3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
SMILESCOc1nc(Cl)nc(NCC(C)C(=O)O)n1
InChIInChI=1S/C8H11ClN4O3/c1-4(5(14)15)3-10-7-11-6(9)12-8(13-7)16-2/h4H,3H2,1-2H3,(H,14,15)(H,10,11,12,13)
InChIKeyQSXBEPFMPZXUEE-UHFFFAOYSA-N
MW246.65 g/mol
LogP0.67
Rot. Bonds5

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

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid (PubChem CID 62857957) has the molecular formula C8H11ClN4O3 and a molecular weight of 246.65 g/mol. Its IUPAC name is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
PubChem CID62857957
Molecular FormulaC8H11ClN4O3
Molecular Weight246.65 g/mol
Exact Mass246.05
IUPAC Name3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
SMILESCOc1nc(Cl)nc(NCC(C)C(=O)O)n1
InChIInChI=1S/C8H11ClN4O3/c1-4(5(14)15)3-10-7-11-6(9)12-8(13-7)16-2/h4H,3H2,1-2H3,(H,14,15)(H,10,11,12,13)
InChIKeyQSXBEPFMPZXUEE-UHFFFAOYSA-N
XLogP0.67
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.65
LogP ≤ 50.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid?
The IUPAC name of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid (CID 62857957) is 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid?
The canonical SMILES for 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid is COc1nc(Cl)nc(NCC(C)C(=O)O)n1.
What is the InChIKey of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid?
The InChIKey is QSXBEPFMPZXUEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11ClN4O3/c1-4(5(14)15)3-10-7-11-6(9)12-8(13-7)16-2/h4H,3H2,1-2H3,(H,14,15)(H,10,11,12,13).
What are the key properties of 3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid?
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid has a molecular weight of 246.65 g/mol, XLogP of 0.67, 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]-2-methylpropanoic acid is sourced from PubChem (CID 62857957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).