tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate

C22H24Cl2N4O3 — CID 129053382

IUPACtert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C22H24Cl2N4O3/c1-22(2,3)31-21(30)28-8-4-5-15(28)12-27-11-14-7-6-13(9-16(14)19(27)29)18-17(23)10-25-20(24)26-18/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
InChIKeyAQMXKAHFKXAGAO-UHFFFAOYSA-N
MW463.37 g/mol
LogP4.81
Rot. Bonds3

About tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate

tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate (PubChem CID 129053382) has the molecular formula C22H24Cl2N4O3 and a molecular weight of 463.37 g/mol. Its IUPAC name is tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate
PubChem CID129053382
Molecular FormulaC22H24Cl2N4O3
Molecular Weight463.37 g/mol
Exact Mass462.12
IUPAC Nametert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1CN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O
InChIInChI=1S/C22H24Cl2N4O3/c1-22(2,3)31-21(30)28-8-4-5-15(28)12-27-11-14-7-6-13(9-16(14)19(27)29)18-17(23)10-25-20(24)26-18/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3
InChIKeyAQMXKAHFKXAGAO-UHFFFAOYSA-N
XLogP4.81
TPSA75.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.37
LogP ≤ 54.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

4-[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]-3,3-dimethylbutanoic acid
CID 175250353
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
CID 157362988
tert-butyl (2S)-2-[[(2,4-dichloropyrimidin-5-yl)methylamino]methyl]pyrrolidine-1-carboxylate
CID 97172791
tert-butyl 2-[(2-chloropyrimidin-4-yl)oxymethyl]piperidine-1-carboxylate
CID 71631756
2-[5-(5-bromo-2-chloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]acetamide
CID 137495598
tert-butyl (2R)-2-[2-(2-chloropyrimidin-4-yl)oxyethyl]piperidine-1-carboxylate
CID 97173304
tert-butyl N-[(2S)-2-[[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]amino]-2-phenylethyl]carbamate
CID 129077567
tert-butyl 2-(2,3-dihydroindol-1-ylmethyl)pyrrolidine-1-carboxylate
CID 137320652
tert-butyl (2S)-2-[(6-chloro-5-methyl-3-pyridinyl)oxymethyl]pyrrolidine-1-carboxylate
CID 22961840
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-(1-methylpyrazol-4-yl)propan-2-yl]acetamide
CID 129053529
tert-butyl 2-[[4-(4-phenylphenoxy)phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001108
tert-butyl (2S)-2-[[[5-[4-[2-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]methylamino]pyrimidin-5-yl]phenyl]pyrimidin-2-yl]amino]methyl]pyrrolidine-1-carboxylate;sulfane
CID 161106322

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate (CID 129053382) is tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1CN1Cc2ccc(-c3nc(Cl)ncc3Cl)cc2C1=O.
What is the InChIKey of tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate?
The InChIKey is AQMXKAHFKXAGAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl2N4O3/c1-22(2,3)31-21(30)28-8-4-5-15(28)12-27-11-14-7-6-13(9-16(14)19(27)29)18-17(23)10-25-20(24)26-18/h6-7,9-10,15H,4-5,8,11-12H2,1-3H3.
What are the key properties of tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate has a molecular weight of 463.37 g/mol, XLogP of 4.81, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[5-(2,5-dichloropyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 129053382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).