3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid

C21H18N4O6 — CID 67548110

IUPAC3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid
SMILESCc1ccc(N(c2ccc(C)nc2C(=O)O)c2ccc(C)nc2C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C21H18N4O6/c1-10-4-7-13(16(22-10)19(26)27)25(14-8-5-11(2)23-17(14)20(28)29)15-9-6-12(3)24-18(15)21(30)31/h4-9H,1-3H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyQGBILNFKIDOECP-UHFFFAOYSA-N
MW422.40 g/mol
LogP3.36
Rot. Bonds6

About 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid

3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid (PubChem CID 67548110) has the molecular formula C21H18N4O6 and a molecular weight of 422.40 g/mol. Its IUPAC name is 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid.

Molecular Properties

Compound Name3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid
PubChem CID67548110
Molecular FormulaC21H18N4O6
Molecular Weight422.40 g/mol
Exact Mass422.12
IUPAC Name3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid
SMILESCc1ccc(N(c2ccc(C)nc2C(=O)O)c2ccc(C)nc2C(=O)O)c(C(=O)O)n1
InChIInChI=1S/C21H18N4O6/c1-10-4-7-13(16(22-10)19(26)27)25(14-8-5-11(2)23-17(14)20(28)29)15-9-6-12(3)24-18(15)21(30)31/h4-9H,1-3H3,(H,26,27)(H,28,29)(H,30,31)
InChIKeyQGBILNFKIDOECP-UHFFFAOYSA-N
XLogP3.36
TPSA153.81 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.40
LogP ≤ 53.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid?
The IUPAC name of 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid (CID 67548110) is 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid.
What is the SMILES notation for 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid?
The canonical SMILES for 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid is Cc1ccc(N(c2ccc(C)nc2C(=O)O)c2ccc(C)nc2C(=O)O)c(C(=O)O)n1.
What is the InChIKey of 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid?
The InChIKey is QGBILNFKIDOECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O6/c1-10-4-7-13(16(22-10)19(26)27)25(14-8-5-11(2)23-17(14)20(28)29)15-9-6-12(3)24-18(15)21(30)31/h4-9H,1-3H3,(H,26,27)(H,28,29)(H,30,31).
What are the key properties of 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid?
3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid has a molecular weight of 422.40 g/mol, XLogP of 3.36, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[bis(2-carboxy-6-methyl-3-pyridinyl)amino]-6-methylpyridine-2-carboxylic acid is sourced from PubChem (CID 67548110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).