4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid

C18H17Cl2N3O3 — CID 175250353

IUPAC4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)CN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-18(2,6-14(24)25)9-23-8-11-4-3-10(5-12(11)16(23)26)15-13(19)7-21-17(20)22-15/h3-5,7H,6,8-9H2,1-2H3,(H,24,25)
InChIKeyCLHPYBCGOVGLKN-UHFFFAOYSA-N
MW394.26 g/mol
LogP3.91
Rot. Bonds5

About 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid

4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid (PubChem CID 175250353) has the molecular formula C18H17Cl2N3O3 and a molecular weight of 394.26 g/mol. Its IUPAC name is 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid.

Molecular Properties

Compound Name4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
PubChem CID175250353
Molecular FormulaC18H17Cl2N3O3
Molecular Weight394.26 g/mol
Exact Mass393.06
IUPAC Name4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
SMILESCC(C)(CC(=O)O)CN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C18H17Cl2N3O3/c1-18(2,6-14(24)25)9-23-8-11-4-3-10(5-12(11)16(23)26)15-13(19)7-21-17(20)22-15/h3-5,7H,6,8-9H2,1-2H3,(H,24,25)
InChIKeyCLHPYBCGOVGLKN-UHFFFAOYSA-N
XLogP3.91
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.26
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid?
The IUPAC name of 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid (CID 175250353) is 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid.
What is the SMILES notation for 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid?
The canonical SMILES for 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid is CC(C)(CC(=O)O)CN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid?
The InChIKey is CLHPYBCGOVGLKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17Cl2N3O3/c1-18(2,6-14(24)25)9-23-8-11-4-3-10(5-12(11)16(23)26)15-13(19)7-21-17(20)22-15/h3-5,7H,6,8-9H2,1-2H3,(H,24,25).
What are the key properties of 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid?
4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid has a molecular weight of 394.26 g/mol, XLogP of 3.91, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid is sourced from PubChem (CID 175250353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).