2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid

C18H14ClN3O2 — CID 66766326

IUPAC2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1
InChIInChI=1S/C18H14ClN3O2/c1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19/h2-10,22H,1H3,(H,23,24)
InChIKeyMKXVTOOGTQZGNL-UHFFFAOYSA-N
MW339.78 g/mol
LogP4.55
Rot. Bonds4

About 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid

2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid (PubChem CID 66766326) has the molecular formula C18H14ClN3O2 and a molecular weight of 339.78 g/mol. Its IUPAC name is 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid
PubChem CID66766326
Molecular FormulaC18H14ClN3O2
Molecular Weight339.78 g/mol
Exact Mass339.08
IUPAC Name2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid
SMILESCc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1
InChIInChI=1S/C18H14ClN3O2/c1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19/h2-10,22H,1H3,(H,23,24)
InChIKeyMKXVTOOGTQZGNL-UHFFFAOYSA-N
XLogP4.55
TPSA75.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.78
LogP ≤ 54.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid (CID 66766326) is 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid is Cc1ccc(Nc2ccc(-c3ccncc3Cl)nc2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
The InChIKey is MKXVTOOGTQZGNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClN3O2/c1-11-2-4-17(14(8-11)18(23)24)22-12-3-5-16(21-9-12)13-6-7-20-10-15(13)19/h2-10,22H,1H3,(H,23,24).
What are the key properties of 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid?
2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid has a molecular weight of 339.78 g/mol, XLogP of 4.55, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(3-chloro-4-pyridinyl)-3-pyridinyl]amino]-5-methylbenzoic acid is sourced from PubChem (CID 66766326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).