2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid

C12H8Cl3N3O2 — CID 84819788

IUPAC2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(Cl)c(C(=O)O)c1)c1cc(Cl)nc(Cl)n1
InChIInChI=1S/C12H8Cl3N3O2/c1-18(10-5-9(14)16-12(15)17-10)6-2-3-8(13)7(4-6)11(19)20/h2-5H,1H3,(H,19,20)
InChIKeyJTRHUHGSHDUDRY-UHFFFAOYSA-N
MW332.57 g/mol
LogP3.90
Rot. Bonds3

About 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid

2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid (PubChem CID 84819788) has the molecular formula C12H8Cl3N3O2 and a molecular weight of 332.57 g/mol. Its IUPAC name is 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid.

Molecular Properties

Compound Name2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid
PubChem CID84819788
Molecular FormulaC12H8Cl3N3O2
Molecular Weight332.57 g/mol
Exact Mass330.97
IUPAC Name2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid
SMILESCN(c1ccc(Cl)c(C(=O)O)c1)c1cc(Cl)nc(Cl)n1
InChIInChI=1S/C12H8Cl3N3O2/c1-18(10-5-9(14)16-12(15)17-10)6-2-3-8(13)7(4-6)11(19)20/h2-5H,1H3,(H,19,20)
InChIKeyJTRHUHGSHDUDRY-UHFFFAOYSA-N
XLogP3.90
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.57
LogP ≤ 53.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid?
The IUPAC name of 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid (CID 84819788) is 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid.
What is the SMILES notation for 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid?
The canonical SMILES for 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid is CN(c1ccc(Cl)c(C(=O)O)c1)c1cc(Cl)nc(Cl)n1.
What is the InChIKey of 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid?
The InChIKey is JTRHUHGSHDUDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8Cl3N3O2/c1-18(10-5-9(14)16-12(15)17-10)6-2-3-8(13)7(4-6)11(19)20/h2-5H,1H3,(H,19,20).
What are the key properties of 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid?
2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid has a molecular weight of 332.57 g/mol, XLogP of 3.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(2,6-dichloropyrimidin-4-yl)-methylamino]benzoic acid is sourced from PubChem (CID 84819788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).