2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid

C12H17ClN2O3 — CID 174202346

IUPAC2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CCOc1cnc(Cl)nc1)C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-12(2,3)9(10(16)17)4-5-18-8-6-14-11(13)15-7-8/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyBYYYVKPNSAOZGL-UHFFFAOYSA-N
MW272.73 g/mol
LogP2.65
Rot. Bonds5

About 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid

2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid (PubChem CID 174202346) has the molecular formula C12H17ClN2O3 and a molecular weight of 272.73 g/mol. Its IUPAC name is 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid
PubChem CID174202346
Molecular FormulaC12H17ClN2O3
Molecular Weight272.73 g/mol
Exact Mass272.09
IUPAC Name2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid
SMILESCC(C)(C)C(CCOc1cnc(Cl)nc1)C(=O)O
InChIInChI=1S/C12H17ClN2O3/c1-12(2,3)9(10(16)17)4-5-18-8-6-14-11(13)15-7-8/h6-7,9H,4-5H2,1-3H3,(H,16,17)
InChIKeyBYYYVKPNSAOZGL-UHFFFAOYSA-N
XLogP2.65
TPSA72.31 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.73
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid?
The IUPAC name of 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid (CID 174202346) is 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid is CC(C)(C)C(CCOc1cnc(Cl)nc1)C(=O)O.
What is the InChIKey of 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid?
The InChIKey is BYYYVKPNSAOZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17ClN2O3/c1-12(2,3)9(10(16)17)4-5-18-8-6-14-11(13)15-7-8/h6-7,9H,4-5H2,1-3H3,(H,16,17).
What are the key properties of 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid?
2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid has a molecular weight of 272.73 g/mol, XLogP of 2.65, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-chloropyrimidin-5-yl)oxyethyl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 174202346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).