4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid

C8H9ClN2O3 — CID 117225342

IUPAC4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
SMILESCOCCc1ncc(C(=O)O)c(Cl)n1
InChIInChI=1S/C8H9ClN2O3/c1-14-3-2-6-10-4-5(8(12)13)7(9)11-6/h4H,2-3H2,1H3,(H,12,13)
InChIKeyBMNHLFYNHZHIEQ-UHFFFAOYSA-N
MW216.62 g/mol
LogP1.02
Rot. Bonds4

About 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid

4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid (PubChem CID 117225342) has the molecular formula C8H9ClN2O3 and a molecular weight of 216.62 g/mol. Its IUPAC name is 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid.

Molecular Properties

Compound Name4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
PubChem CID117225342
Molecular FormulaC8H9ClN2O3
Molecular Weight216.62 g/mol
Exact Mass216.03
IUPAC Name4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid
SMILESCOCCc1ncc(C(=O)O)c(Cl)n1
InChIInChI=1S/C8H9ClN2O3/c1-14-3-2-6-10-4-5(8(12)13)7(9)11-6/h4H,2-3H2,1H3,(H,12,13)
InChIKeyBMNHLFYNHZHIEQ-UHFFFAOYSA-N
XLogP1.02
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.62
LogP ≤ 51.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid?
The IUPAC name of 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid (CID 117225342) is 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid.
What is the SMILES notation for 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid?
The canonical SMILES for 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid is COCCc1ncc(C(=O)O)c(Cl)n1.
What is the InChIKey of 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid?
The InChIKey is BMNHLFYNHZHIEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O3/c1-14-3-2-6-10-4-5(8(12)13)7(9)11-6/h4H,2-3H2,1H3,(H,12,13).
What are the key properties of 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid?
4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid has a molecular weight of 216.62 g/mol, XLogP of 1.02, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-(2-methoxyethyl)pyrimidine-5-carboxylic acid is sourced from PubChem (CID 117225342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).