5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid

C9H11BrN2O3 — CID 106512081

IUPAC5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid
SMILESCCOC(C)c1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C9H11BrN2O3/c1-3-15-5(2)8-11-4-6(10)7(12-8)9(13)14/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyKBEIBHHZFVKMQK-UHFFFAOYSA-N
MW275.10 g/mol
LogP2.03
Rot. Bonds4

About 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid

5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid (PubChem CID 106512081) has the molecular formula C9H11BrN2O3 and a molecular weight of 275.10 g/mol. Its IUPAC name is 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid
PubChem CID106512081
Molecular FormulaC9H11BrN2O3
Molecular Weight275.10 g/mol
Exact Mass274.00
IUPAC Name5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid
SMILESCCOC(C)c1ncc(Br)c(C(=O)O)n1
InChIInChI=1S/C9H11BrN2O3/c1-3-15-5(2)8-11-4-6(10)7(12-8)9(13)14/h4-5H,3H2,1-2H3,(H,13,14)
InChIKeyKBEIBHHZFVKMQK-UHFFFAOYSA-N
XLogP2.03
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.10
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-amino-2-(1-ethoxyethyl)pyrimidine-5-carboxylic acid
CID 116640823
methyl 4-amino-2-(1-ethoxyethyl)pyrimidine-5-carboxylate
CID 116646657
2-(1-ethoxyethyl)-4-methylpyrimidin-5-amine
CID 130483651
5-[ethyl(propan-2-yl)amino]-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62087221
2-(1-ethoxyethyl)-1,3-thiazole-5-carboxylic acid
CID 54595729
5-(2-ethoxy-2-oxoethyl)sulfanyl-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62088851
2-propan-2-yl-5-(2-propan-2-yloxyethoxy)pyrimidine-4-carboxylic acid
CID 62084512
2-(2-aminoethyl)-5-bromopyrimidine-4-carboxylic acid
CID 83825215
2-(1-ethoxypropyl)-4-propan-2-ylpyrimidine-5-carboxylic acid
CID 116728160
2-(1-ethoxyethyl)-7,8-dihydro-6H-quinazolin-5-one
CID 64533619
5-(butylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086122
5-(butan-2-ylamino)-2-propan-2-ylpyrimidine-4-carboxylic acid
CID 62086111

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid?
The IUPAC name of 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid (CID 106512081) is 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid?
The canonical SMILES for 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid is CCOC(C)c1ncc(Br)c(C(=O)O)n1.
What is the InChIKey of 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid?
The InChIKey is KBEIBHHZFVKMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrN2O3/c1-3-15-5(2)8-11-4-6(10)7(12-8)9(13)14/h4-5H,3H2,1-2H3,(H,13,14).
What are the key properties of 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid?
5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid has a molecular weight of 275.10 g/mol, XLogP of 2.03, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(1-ethoxyethyl)pyrimidine-4-carboxylic acid is sourced from PubChem (CID 106512081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).