2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid

C12H18N2O3 — CID 116775070

IUPAC2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCOC(C)(CC)c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C12H18N2O3/c1-5-12(4,17-6-2)11-13-7-9(10(15)16)8(3)14-11/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyBJSQINVCCCFBGY-UHFFFAOYSA-N
MW238.29 g/mol
LogP2.14
Rot. Bonds5

About 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid

2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid (PubChem CID 116775070) has the molecular formula C12H18N2O3 and a molecular weight of 238.29 g/mol. Its IUPAC name is 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid
PubChem CID116775070
Molecular FormulaC12H18N2O3
Molecular Weight238.29 g/mol
Exact Mass238.13
IUPAC Name2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid
SMILESCCOC(C)(CC)c1ncc(C(=O)O)c(C)n1
InChIInChI=1S/C12H18N2O3/c1-5-12(4,17-6-2)11-13-7-9(10(15)16)8(3)14-11/h7H,5-6H2,1-4H3,(H,15,16)
InChIKeyBJSQINVCCCFBGY-UHFFFAOYSA-N
XLogP2.14
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.29
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylate
CID 102972538
2-(2-methoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid
CID 116775077
1-[2-(2-methoxybutan-2-yl)-4-methylpyrimidin-5-yl]ethanone
CID 116778429
1-[2-(2-ethoxybutan-2-yl)-4-methylpyrimidin-5-yl]ethanol
CID 116779034
(1S)-1-[2-(2-ethoxybutan-2-yl)-4-methylpyrimidin-5-yl]ethanamine
CID 103431973
1-[2-(2-ethoxybutan-2-yl)-4-methylpyrimidin-5-yl]-N-methylethanamine
CID 116778892
2-[3-(2-ethoxybutan-2-yl)-1,2,4-oxadiazol-5-yl]benzoic acid
CID 116743995
ethyl 4-amino-2-(2-methoxybutan-2-yl)pyrimidine-5-carboxylate
CID 116782890
4-ethoxy-2-(trifluoromethyl)pyrimidine-5-carboxylic acid
CID 83896941
2,4-dimethylpyrimidine-5-carboxylic acid
CID 6487595
2-(2-ethoxybutan-2-yl)-1H-imidazole-5-carboxylic acid
CID 116777777
1-(2-tert-butyl-4-methylpyrimidin-5-yl)ethanone
CID 62771539

Frequently Asked Questions

What is the IUPAC name of 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid?
The IUPAC name of 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid (CID 116775070) is 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid.
What is the SMILES notation for 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid?
The canonical SMILES for 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid is CCOC(C)(CC)c1ncc(C(=O)O)c(C)n1.
What is the InChIKey of 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid?
The InChIKey is BJSQINVCCCFBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3/c1-5-12(4,17-6-2)11-13-7-9(10(15)16)8(3)14-11/h7H,5-6H2,1-4H3,(H,15,16).
What are the key properties of 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid?
2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid has a molecular weight of 238.29 g/mol, XLogP of 2.14, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-ethoxybutan-2-yl)-4-methylpyrimidine-5-carboxylic acid is sourced from PubChem (CID 116775070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).