(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid

C19H20ClN3O3 — CID 175250447

IUPAC(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid
SMILESC[C@@H](C(=O)O)C(C)(C)CN1Cc2ccc(-c3ccnc(Cl)n3)cc2C1=O
InChIInChI=1S/C19H20ClN3O3/c1-11(17(25)26)19(2,3)10-23-9-13-5-4-12(8-14(13)16(23)24)15-6-7-21-18(20)22-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyVKCMAJNWWKHTLP-NSHDSACASA-N
MW373.84 g/mol
LogP3.50
Rot. Bonds5

About (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid

(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid (PubChem CID 175250447) has the molecular formula C19H20ClN3O3 and a molecular weight of 373.84 g/mol. Its IUPAC name is (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid.

Molecular Properties

Compound Name(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid
PubChem CID175250447
Molecular FormulaC19H20ClN3O3
Molecular Weight373.84 g/mol
Exact Mass373.12
IUPAC Name(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid
SMILESC[C@@H](C(=O)O)C(C)(C)CN1Cc2ccc(-c3ccnc(Cl)n3)cc2C1=O
InChIInChI=1S/C19H20ClN3O3/c1-11(17(25)26)19(2,3)10-23-9-13-5-4-12(8-14(13)16(23)24)15-6-7-21-18(20)22-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)/t11-/m0/s1
InChIKeyVKCMAJNWWKHTLP-NSHDSACASA-N
XLogP3.50
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.84
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid?
The IUPAC name of (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid (CID 175250447) is (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid.
What is the SMILES notation for (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid?
The canonical SMILES for (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid is C[C@@H](C(=O)O)C(C)(C)CN1Cc2ccc(-c3ccnc(Cl)n3)cc2C1=O.
What is the InChIKey of (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid?
The InChIKey is VKCMAJNWWKHTLP-NSHDSACASA-N. The full InChI is InChI=1S/C19H20ClN3O3/c1-11(17(25)26)19(2,3)10-23-9-13-5-4-12(8-14(13)16(23)24)15-6-7-21-18(20)22-15/h4-8,11H,9-10H2,1-3H3,(H,25,26)/t11-/m0/s1.
What are the key properties of (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid?
(2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid has a molecular weight of 373.84 g/mol, XLogP of 3.50, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-4-[5-(2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-2,3,3-trimethylbutanoic acid is sourced from PubChem (CID 175250447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).