1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid

C13H19N3O3 — CID 114239764

IUPAC1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
SMILESCOc1cc(N2CCCCCCC2C(=O)O)ncn1
InChIInChI=1S/C13H19N3O3/c1-19-12-8-11(14-9-15-12)16-7-5-3-2-4-6-10(16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyQEDOXAFYSLKEKR-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.71
Rot. Bonds3

About 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid

1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid (PubChem CID 114239764) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid.

Molecular Properties

Compound Name1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
PubChem CID114239764
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid
SMILESCOc1cc(N2CCCCCCC2C(=O)O)ncn1
InChIInChI=1S/C13H19N3O3/c1-19-12-8-11(14-9-15-12)16-7-5-3-2-4-6-10(16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18)
InChIKeyQEDOXAFYSLKEKR-UHFFFAOYSA-N
XLogP1.71
TPSA75.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid?
The IUPAC name of 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid (CID 114239764) is 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid.
What is the SMILES notation for 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid?
The canonical SMILES for 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid is COc1cc(N2CCCCCCC2C(=O)O)ncn1.
What is the InChIKey of 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid?
The InChIKey is QEDOXAFYSLKEKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O3/c1-19-12-8-11(14-9-15-12)16-7-5-3-2-4-6-10(16)13(17)18/h8-10H,2-7H2,1H3,(H,17,18).
What are the key properties of 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid?
1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid has a molecular weight of 265.31 g/mol, XLogP of 1.71, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-methoxypyrimidin-4-yl)azocane-2-carboxylic acid is sourced from PubChem (CID 114239764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).