2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid

C10H12N2O3 — CID 83181790

IUPAC2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid
SMILESC/C=C/COc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C10H12N2O3/c1-3-4-5-15-10-11-6-8(9(13)14)7(2)12-10/h3-4,6H,5H2,1-2H3,(H,13,14)/b4-3+
InChIKeyWIDWYJHCZOKVSI-ONEGZZNKSA-N
MW208.22 g/mol
LogP1.44
Rot. Bonds4

About 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid

2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid (PubChem CID 83181790) has the molecular formula C10H12N2O3 and a molecular weight of 208.22 g/mol. Its IUPAC name is 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid
PubChem CID83181790
Molecular FormulaC10H12N2O3
Molecular Weight208.22 g/mol
Exact Mass208.08
IUPAC Name2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid
SMILESC/C=C/COc1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C10H12N2O3/c1-3-4-5-15-10-11-6-8(9(13)14)7(2)12-10/h3-4,6H,5H2,1-2H3,(H,13,14)/b4-3+
InChIKeyWIDWYJHCZOKVSI-ONEGZZNKSA-N
XLogP1.44
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(cyclopropylmethoxy)-4-methylpyrimidine-5-carboxylic acid
CID 23020305
4-methyl-2-(2-phenoxyethoxy)pyrimidine-5-carboxylic acid
CID 83181490
4-methyl-2-(3-methylbutan-2-yloxy)pyrimidine-5-carboxylic acid
CID 83181940
2-(3-methoxy-3-methylbutoxy)-4-methylpyrimidine-5-carboxylic acid
CID 106665179
4-methyl-2-(oxan-4-ylmethoxy)pyrimidine-5-carboxylic acid
CID 83181937
2-[(2-fluorophenyl)methoxy]-4-methylpyrimidine-5-carboxylic acid
CID 83181645
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-(methoxyamino)-4-methylpyrimidine-5-carboxylic acid
CID 90980975
2-[4-(2-hydroxyethyl)phenoxy]-4-methylpyrimidine-5-carboxylic acid
CID 107708674
2-[(dimethylamino)methyl]-4-methylpyrimidine-5-carboxylic acid
CID 79088609
2-(2-methoxyphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181861
2-(4-chloro-3,5-dimethylphenoxy)-4-methylpyrimidine-5-carboxylic acid
CID 83181128

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid (CID 83181790) is 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid is C/C=C/COc1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is WIDWYJHCZOKVSI-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H12N2O3/c1-3-4-5-15-10-11-6-8(9(13)14)7(2)12-10/h3-4,6H,5H2,1-2H3,(H,13,14)/b4-3+.
What are the key properties of 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid?
2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 208.22 g/mol, XLogP of 1.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-but-2-enoxy]-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 83181790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).