2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid

C16H11Cl2N3O2 — CID 157035738

IUPAC2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid
SMILESCN(c1ncc2ccccc2n1)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C16H11Cl2N3O2/c1-21(12-7-6-10(17)13(14(12)18)15(22)23)16-19-8-9-4-2-3-5-11(9)20-16/h2-8H,1H3,(H,22,23)
InChIKeyNBAPCNSPIMLOEQ-UHFFFAOYSA-N
MW348.19 g/mol
LogP4.40
Rot. Bonds3

About 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid

2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid (PubChem CID 157035738) has the molecular formula C16H11Cl2N3O2 and a molecular weight of 348.19 g/mol. Its IUPAC name is 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid.

Molecular Properties

Compound Name2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid
PubChem CID157035738
Molecular FormulaC16H11Cl2N3O2
Molecular Weight348.19 g/mol
Exact Mass347.02
IUPAC Name2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid
SMILESCN(c1ncc2ccccc2n1)c1ccc(Cl)c(C(=O)O)c1Cl
InChIInChI=1S/C16H11Cl2N3O2/c1-21(12-7-6-10(17)13(14(12)18)15(22)23)16-19-8-9-4-2-3-5-11(9)20-16/h2-8H,1H3,(H,22,23)
InChIKeyNBAPCNSPIMLOEQ-UHFFFAOYSA-N
XLogP4.40
TPSA66.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.19
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoate;methyl 2,6-dichloro-3-(quinazolin-2-ylamino)benzoate
CID 167590556
2-chloro-6-quinolin-3-yloxybenzoic acid
CID 107387494
methyl 4-[methyl(quinazolin-2-yl)amino]butanoate
CID 114789702
N-methyl-N-prop-1-en-2-ylquinazolin-2-amine
CID 157035873
N-(2-chloroethyl)-N-methylquinazolin-2-amine
CID 114789805
1-[methyl(quinazolin-2-yl)amino]propan-2-ol
CID 114789604
3-chloroquinoline-4-carboxylic acid
CID 22158738
2-chloro-5-quinazolin-2-ylsulfanylbenzoic acid
CID 114788767
ethyl 2-[propan-2-yl(quinazolin-2-yl)amino]acetate
CID 114789698
2,6-dimethylheptane;N-methyl-N-propan-2-ylquinazolin-2-amine
CID 167588136
2-methyl-3-[methyl(quinazolin-2-yl)amino]propanethioamide
CID 114788724
quinazoline-2-carboxylate
CID 19006949

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid?
The IUPAC name of 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid (CID 157035738) is 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid.
What is the SMILES notation for 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid?
The canonical SMILES for 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid is CN(c1ncc2ccccc2n1)c1ccc(Cl)c(C(=O)O)c1Cl.
What is the InChIKey of 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid?
The InChIKey is NBAPCNSPIMLOEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11Cl2N3O2/c1-21(12-7-6-10(17)13(14(12)18)15(22)23)16-19-8-9-4-2-3-5-11(9)20-16/h2-8H,1H3,(H,22,23).
What are the key properties of 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid?
2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid has a molecular weight of 348.19 g/mol, XLogP of 4.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-3-[methyl(quinazolin-2-yl)amino]benzoic acid is sourced from PubChem (CID 157035738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).