1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid

C16H18N2O3 — CID 82729517

IUPAC1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCCc1cccnc1Cn1c(C)c(C(=O)O)c(C)cc1=O
InChIInChI=1S/C16H18N2O3/c1-4-12-6-5-7-17-13(12)9-18-11(3)15(16(20)21)10(2)8-14(18)19/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyRDUXWBINOSNBDR-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.17
Rot. Bonds4

About 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid

1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid (PubChem CID 82729517) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
PubChem CID82729517
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Name1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid
SMILESCCc1cccnc1Cn1c(C)c(C(=O)O)c(C)cc1=O
InChIInChI=1S/C16H18N2O3/c1-4-12-6-5-7-17-13(12)9-18-11(3)15(16(20)21)10(2)8-14(18)19/h5-8H,4,9H2,1-3H3,(H,20,21)
InChIKeyRDUXWBINOSNBDR-UHFFFAOYSA-N
XLogP2.17
TPSA72.19 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The IUPAC name of 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid (CID 82729517) is 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid.
What is the SMILES notation for 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The canonical SMILES for 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid is CCc1cccnc1Cn1c(C)c(C(=O)O)c(C)cc1=O.
What is the InChIKey of 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
The InChIKey is RDUXWBINOSNBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-4-12-6-5-7-17-13(12)9-18-11(3)15(16(20)21)10(2)8-14(18)19/h5-8H,4,9H2,1-3H3,(H,20,21).
What are the key properties of 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid?
1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid has a molecular weight of 286.33 g/mol, XLogP of 2.17, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-ethyl-2-pyridinyl)methyl]-2,4-dimethyl-6-oxopyridine-3-carboxylic acid is sourced from PubChem (CID 82729517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).