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

C9H13ClN4O3 — CID 80539533

IUPAC4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid
SMILESCOc1nc(Cl)nc(NCCC(C)C(=O)O)n1
InChIInChI=1S/C9H13ClN4O3/c1-5(6(15)16)3-4-11-8-12-7(10)13-9(14-8)17-2/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKeyOQZYNVSLWVVFSJ-UHFFFAOYSA-N
MW260.68 g/mol
LogP1.06
Rot. Bonds6

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

4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid (PubChem CID 80539533) has the molecular formula C9H13ClN4O3 and a molecular weight of 260.68 g/mol. Its IUPAC name is 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid.

Molecular Properties

Compound Name4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid
PubChem CID80539533
Molecular FormulaC9H13ClN4O3
Molecular Weight260.68 g/mol
Exact Mass260.07
IUPAC Name4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid
SMILESCOc1nc(Cl)nc(NCCC(C)C(=O)O)n1
InChIInChI=1S/C9H13ClN4O3/c1-5(6(15)16)3-4-11-8-12-7(10)13-9(14-8)17-2/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14)
InChIKeyOQZYNVSLWVVFSJ-UHFFFAOYSA-N
XLogP1.06
TPSA97.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.68
LogP ≤ 51.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

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Related Compounds

3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpropanoic acid
CID 62857957
3-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]propanoic acid
CID 62859297
1-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethylamino]propan-2-ol
CID 113430529
3-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethyl]-1,1-dimethylurea
CID 83113419
2-[2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]ethoxy]ethanol
CID 62858323
N-(4-chloro-6-methoxy-1,3,5-triazin-2-yl)-N',2-dimethylpropane-1,3-diamine
CID 115303010
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-N-methylpropanamide
CID 62857824
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylpentanoic acid
CID 62857641
6-chloro-2-N,4-N-bis(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 154289566
4-chloro-6-methoxy-N-pentan-2-yl-1,3,5-triazin-2-amine
CID 62859139
6-methoxy-4-N-methyl-2-N-(3-methylbutyl)-1,3,5-triazine-2,4-diamine
CID 80785763
3-[(4,6-dimethoxy-1,3,5-triazin-2-yl)amino]-N-propan-2-ylpropanamide
CID 112695001

Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid?
The IUPAC name of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid (CID 80539533) is 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid.
What is the SMILES notation for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid?
The canonical SMILES for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid is COc1nc(Cl)nc(NCCC(C)C(=O)O)n1.
What is the InChIKey of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid?
The InChIKey is OQZYNVSLWVVFSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13ClN4O3/c1-5(6(15)16)3-4-11-8-12-7(10)13-9(14-8)17-2/h5H,3-4H2,1-2H3,(H,15,16)(H,11,12,13,14).
What are the key properties of 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid?
4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid has a molecular weight of 260.68 g/mol, XLogP of 1.06, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)amino]-2-methylbutanoic acid is sourced from PubChem (CID 80539533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).