4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid

C11H11N5O2 — CID 22338794

IUPAC4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
SMILESCc1cc(-c2nc(N)nc(N)n2)ccc1C(=O)O
InChIInChI=1S/C11H11N5O2/c1-5-4-6(2-3-7(5)9(17)18)8-14-10(12)16-11(13)15-8/h2-4H,1H3,(H,17,18)(H4,12,13,14,15,16)
InChIKeyYOKSWBURFADPAB-UHFFFAOYSA-N
MW245.24 g/mol
LogP0.71
Rot. Bonds2

About 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid

4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid (PubChem CID 22338794) has the molecular formula C11H11N5O2 and a molecular weight of 245.24 g/mol. Its IUPAC name is 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid.

Molecular Properties

Compound Name4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
PubChem CID22338794
Molecular FormulaC11H11N5O2
Molecular Weight245.24 g/mol
Exact Mass245.09
IUPAC Name4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid
SMILESCc1cc(-c2nc(N)nc(N)n2)ccc1C(=O)O
InChIInChI=1S/C11H11N5O2/c1-5-4-6(2-3-7(5)9(17)18)8-14-10(12)16-11(13)15-8/h2-4H,1H3,(H,17,18)(H4,12,13,14,15,16)
InChIKeyYOKSWBURFADPAB-UHFFFAOYSA-N
XLogP0.71
TPSA128.01 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.24
LogP ≤ 50.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid?
The IUPAC name of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid (CID 22338794) is 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid.
What is the SMILES notation for 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid?
The canonical SMILES for 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid is Cc1cc(-c2nc(N)nc(N)n2)ccc1C(=O)O.
What is the InChIKey of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid?
The InChIKey is YOKSWBURFADPAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O2/c1-5-4-6(2-3-7(5)9(17)18)8-14-10(12)16-11(13)15-8/h2-4H,1H3,(H,17,18)(H4,12,13,14,15,16).
What are the key properties of 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid?
4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid has a molecular weight of 245.24 g/mol, XLogP of 0.71, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4,6-diamino-1,3,5-triazin-2-yl)-2-methylbenzoic acid is sourced from PubChem (CID 22338794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).