1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid

C21H20N2O4 — CID 18956989

IUPAC1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(-c3cccnc3)cc2)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C21H20N2O4/c1-12-17(20(24)25)19(18(21(26)27)13(2)23(12)3)15-8-6-14(7-9-15)16-5-4-10-22-11-16/h4-11,19H,1-3H3,(H,24,25)(H,26,27)
InChIKeyWRKSWOVELPMXNN-UHFFFAOYSA-N
MW364.40 g/mol
LogP3.49
Rot. Bonds4

About 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid

1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid (PubChem CID 18956989) has the molecular formula C21H20N2O4 and a molecular weight of 364.40 g/mol. Its IUPAC name is 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid.

Molecular Properties

Compound Name1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid
PubChem CID18956989
Molecular FormulaC21H20N2O4
Molecular Weight364.40 g/mol
Exact Mass364.14
IUPAC Name1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid
SMILESCC1=C(C(=O)O)C(c2ccc(-c3cccnc3)cc2)C(C(=O)O)=C(C)N1C
InChIInChI=1S/C21H20N2O4/c1-12-17(20(24)25)19(18(21(26)27)13(2)23(12)3)15-8-6-14(7-9-15)16-5-4-10-22-11-16/h4-11,19H,1-3H3,(H,24,25)(H,26,27)
InChIKeyWRKSWOVELPMXNN-UHFFFAOYSA-N
XLogP3.49
TPSA90.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The IUPAC name of 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid (CID 18956989) is 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid.
What is the SMILES notation for 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The canonical SMILES for 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid is CC1=C(C(=O)O)C(c2ccc(-c3cccnc3)cc2)C(C(=O)O)=C(C)N1C.
What is the InChIKey of 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
The InChIKey is WRKSWOVELPMXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4/c1-12-17(20(24)25)19(18(21(26)27)13(2)23(12)3)15-8-6-14(7-9-15)16-5-4-10-22-11-16/h4-11,19H,1-3H3,(H,24,25)(H,26,27).
What are the key properties of 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid?
1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid has a molecular weight of 364.40 g/mol, XLogP of 3.49, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2,6-trimethyl-4-(4-pyridin-3-ylphenyl)-4H-pyridine-3,5-dicarboxylic acid is sourced from PubChem (CID 18956989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).