3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride

C12H16ClN5O2 — CID 2850642

IUPAC3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C12H15N5O2.ClH/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19;/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16);1H
InChIKeyNTXUKKOGKLAANO-UHFFFAOYSA-N
MW297.75 g/mol
LogP0.99
Rot. Bonds2

About 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride

3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride (PubChem CID 2850642) has the molecular formula C12H16ClN5O2 and a molecular weight of 297.75 g/mol. Its IUPAC name is 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride.

Molecular Properties

Compound Name3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride
PubChem CID2850642
Molecular FormulaC12H16ClN5O2
Molecular Weight297.75 g/mol
Exact Mass297.10
IUPAC Name3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride
SMILESCC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1.Cl
InChIInChI=1S/C12H15N5O2.ClH/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19;/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16);1H
InChIKeyNTXUKKOGKLAANO-UHFFFAOYSA-N
XLogP0.99
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.75
LogP ≤ 50.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride?
The IUPAC name of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride (CID 2850642) is 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride.
What is the SMILES notation for 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride?
The canonical SMILES for 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride is CC1(C)N=C(N)N=C(N)N1c1cccc(C(=O)O)c1.Cl.
What is the InChIKey of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride?
The InChIKey is NTXUKKOGKLAANO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N5O2.ClH/c1-12(2)16-10(13)15-11(14)17(12)8-5-3-4-7(6-8)9(18)19;/h3-6H,1-2H3,(H,18,19)(H4,13,14,15,16);1H.
What are the key properties of 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride?
3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride has a molecular weight of 297.75 g/mol, XLogP of 0.99, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)benzoic acid;hydrochloride is sourced from PubChem (CID 2850642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).