2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid

C11H16N2O4 — CID 107555073

IUPAC2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid
SMILESCOC(C)(C)CCOc1nccc(C(=O)O)n1
InChIInChI=1S/C11H16N2O4/c1-11(2,16-3)5-7-17-10-12-6-4-8(13-10)9(14)15/h4,6H,5,7H2,1-3H3,(H,14,15)
InChIKeyNDINMUMLERLTNO-UHFFFAOYSA-N
MW240.26 g/mol
LogP1.37
Rot. Bonds6

About 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid

2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid (PubChem CID 107555073) has the molecular formula C11H16N2O4 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid
PubChem CID107555073
Molecular FormulaC11H16N2O4
Molecular Weight240.26 g/mol
Exact Mass240.11
IUPAC Name2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid
SMILESCOC(C)(C)CCOc1nccc(C(=O)O)n1
InChIInChI=1S/C11H16N2O4/c1-11(2,16-3)5-7-17-10-12-6-4-8(13-10)9(14)15/h4,6H,5,7H2,1-3H3,(H,14,15)
InChIKeyNDINMUMLERLTNO-UHFFFAOYSA-N
XLogP1.37
TPSA81.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 51.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(2-methoxyethoxy)pyrimidine-4-carboxylic acid
CID 107554746
5-amino-6-(3-methoxy-3-methylbutoxy)pyridine-2-carboxylic acid
CID 106666355
2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
CID 106665179
2-but-3-enoxypyrimidine-4-carboxylic acid
CID 107554637
2-but-3-ynoxypyrimidine-4-carboxylic acid
CID 107555077
2-(2-pyrrolidin-1-ylethoxy)pyrimidine-4-carboxylic acid
CID 107554889
2-(2,2-difluoroethoxy)pyrimidine-4-carboxylic acid
CID 107555001
2-(3,5-dimethoxyphenoxy)pyrimidine-4-carboxylic acid
CID 107554624
4-(3-methoxy-3-methylbutoxy)-2,6-dimethylpyridine-3-carboxylic acid
CID 106668269
2-(furan-2-ylmethoxy)pyrimidine-4-carboxylic acid
CID 107554648
2-pentan-2-yloxypyrimidine-4-carboxylic acid
CID 107555052
2-(2-tert-butyl-5-methylphenoxy)pyrimidine-4-carboxylic acid
CID 107554641

Frequently Asked Questions

What is the IUPAC name of 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid?
The IUPAC name of 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid (CID 107555073) is 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid?
The canonical SMILES for 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid is COC(C)(C)CCOc1nccc(C(=O)O)n1.
What is the InChIKey of 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid?
The InChIKey is NDINMUMLERLTNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O4/c1-11(2,16-3)5-7-17-10-12-6-4-8(13-10)9(14)15/h4,6H,5,7H2,1-3H3,(H,14,15).
What are the key properties of 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid?
2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid has a molecular weight of 240.26 g/mol, XLogP of 1.37, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methoxy-3-methylbutoxy)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 107555073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).