2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid

C14H16ClN5O2 — CID 13413761

IUPAC2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
SMILESCc1cccc(Nc2nc(Cl)nc(N(C)CC(=O)O)n2)c1C
InChIInChI=1S/C14H16ClN5O2/c1-8-5-4-6-10(9(8)2)16-13-17-12(15)18-14(19-13)20(3)7-11(21)22/h4-6H,7H2,1-3H3,(H,21,22)(H,16,17,18,19)
InChIKeyGKQLSYOWTOHFLE-UHFFFAOYSA-N
MW321.77 g/mol
LogP2.41
Rot. Bonds5

About 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid

2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid (PubChem CID 13413761) has the molecular formula C14H16ClN5O2 and a molecular weight of 321.77 g/mol. Its IUPAC name is 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
PubChem CID13413761
Molecular FormulaC14H16ClN5O2
Molecular Weight321.77 g/mol
Exact Mass321.10
IUPAC Name2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid
SMILESCc1cccc(Nc2nc(Cl)nc(N(C)CC(=O)O)n2)c1C
InChIInChI=1S/C14H16ClN5O2/c1-8-5-4-6-10(9(8)2)16-13-17-12(15)18-14(19-13)20(3)7-11(21)22/h4-6H,7H2,1-3H3,(H,21,22)(H,16,17,18,19)
InChIKeyGKQLSYOWTOHFLE-UHFFFAOYSA-N
XLogP2.41
TPSA91.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.77
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid (CID 13413761) is 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid is Cc1cccc(Nc2nc(Cl)nc(N(C)CC(=O)O)n2)c1C.
What is the InChIKey of 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
The InChIKey is GKQLSYOWTOHFLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN5O2/c1-8-5-4-6-10(9(8)2)16-13-17-12(15)18-14(19-13)20(3)7-11(21)22/h4-6H,7H2,1-3H3,(H,21,22)(H,16,17,18,19).
What are the key properties of 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid?
2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid has a molecular weight of 321.77 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-chloro-6-(2,3-dimethylanilino)-1,3,5-triazin-2-yl]-methylamino]acetic acid is sourced from PubChem (CID 13413761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).