1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid

C13H19N3O4 — CID 115354743

IUPAC1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc(OC)cc(OC)n2)C1
InChIInChI=1S/C13H19N3O4/c1-4-13(11(17)18)5-6-16(8-13)12-14-9(19-2)7-10(15-12)20-3/h7H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyVJQLWMZBXSXNKZ-UHFFFAOYSA-N
MW281.31 g/mol
LogP1.18
Rot. Bonds5

About 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid

1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid (PubChem CID 115354743) has the molecular formula C13H19N3O4 and a molecular weight of 281.31 g/mol. Its IUPAC name is 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
PubChem CID115354743
Molecular FormulaC13H19N3O4
Molecular Weight281.31 g/mol
Exact Mass281.14
IUPAC Name1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
SMILESCCC1(C(=O)O)CCN(c2nc(OC)cc(OC)n2)C1
InChIInChI=1S/C13H19N3O4/c1-4-13(11(17)18)5-6-16(8-13)12-14-9(19-2)7-10(15-12)20-3/h7H,4-6,8H2,1-3H3,(H,17,18)
InChIKeyVJQLWMZBXSXNKZ-UHFFFAOYSA-N
XLogP1.18
TPSA84.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.31
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-ethyl-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-3-carboxylic acid
CID 115973040
4-ethyl-1-(4-methoxy-6-methylpyrimidin-2-yl)piperidine-4-carboxylic acid
CID 115973034
1-(4,6-dimethylpyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid
CID 63146887
3-ethyl-1-(4-methyl-6-propan-2-yloxypyrimidin-2-yl)pyrrolidine-3-carboxylic acid
CID 115973046
1-(4-methoxypyrimidin-2-yl)-3-propylpyrrolidine-3-carboxylic acid
CID 55166350
1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylazetidin-3-ol
CID 113293020
3-ethyl-1-pyridin-4-ylpyrrolidine-3-carboxylic acid
CID 63147374
1-(4-methoxypyrimidin-2-yl)-3-propylpiperidine-3-carboxylic acid
CID 63136313
1-(4,6-dimethoxypyrimidin-2-yl)-2-propylpyrrolidine-2-carboxylic acid
CID 106977561
3-ethyl-1-(2-methoxycarbonyl-4-pyridinyl)pyrrolidine-3-carboxylic acid
CID 66286395
3-ethyl-1-(3-methylquinolin-2-yl)pyrrolidine-3-carboxylic acid
CID 63229377
2-acetyl-8-(4,6-dimethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70730826

Frequently Asked Questions

What is the IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid (CID 115354743) is 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid is CCC1(C(=O)O)CCN(c2nc(OC)cc(OC)n2)C1.
What is the InChIKey of 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid?
The InChIKey is VJQLWMZBXSXNKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O4/c1-4-13(11(17)18)5-6-16(8-13)12-14-9(19-2)7-10(15-12)20-3/h7H,4-6,8H2,1-3H3,(H,17,18).
What are the key properties of 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid?
1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid has a molecular weight of 281.31 g/mol, XLogP of 1.18, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4,6-dimethoxypyrimidin-2-yl)-3-ethylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 115354743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).