tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate

C20H22ClN3O3 — CID 157362988

IUPACtert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
SMILESCc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C20H22ClN3O3/c1-11(19(26)27-20(3,4)5)24-10-14-7-6-13(8-15(14)18(24)25)17-16(21)9-22-12(2)23-17/h6-9,11H,10H2,1-5H3/t11-/m1/s1
InChIKeyBVLHXMZWCMQFDX-LLVKDONJSA-N
MW387.87 g/mol
LogP3.79
Rot. Bonds3

About tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate

tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate (PubChem CID 157362988) has the molecular formula C20H22ClN3O3 and a molecular weight of 387.87 g/mol. Its IUPAC name is tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
PubChem CID157362988
Molecular FormulaC20H22ClN3O3
Molecular Weight387.87 g/mol
Exact Mass387.13
IUPAC Nametert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate
SMILESCc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OC(C)(C)C)C3)n1
InChIInChI=1S/C20H22ClN3O3/c1-11(19(26)27-20(3,4)5)24-10-14-7-6-13(8-15(14)18(24)25)17-16(21)9-22-12(2)23-17/h6-9,11H,10H2,1-5H3/t11-/m1/s1
InChIKeyBVLHXMZWCMQFDX-LLVKDONJSA-N
XLogP3.79
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.87
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-(2-phenylpropan-2-yl)ethanamide
CID 129077798
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
6-[5-Chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
CID 129053223
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-methylacetamide
CID 129053289
N-tert-butyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 129053305
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{R})-1-phenylethyl]ethanamide
CID 129077199
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
CID 129077836
US10457669, Example 131
CID 129077223
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-phenylethyl]acetamide
CID 129077301
N-benzyl-2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetamide
CID 129077890
US10457669, Example 487
CID 129053540
US10457669, Example 96
CID 129053607

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate?
The IUPAC name of tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate (CID 157362988) is tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate.
What is the SMILES notation for tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate?
The canonical SMILES for tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate is Cc1ncc(Cl)c(-c2ccc3c(c2)C(=O)N([C@H](C)C(=O)OC(C)(C)C)C3)n1.
What is the InChIKey of tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate?
The InChIKey is BVLHXMZWCMQFDX-LLVKDONJSA-N. The full InChI is InChI=1S/C20H22ClN3O3/c1-11(19(26)27-20(3,4)5)24-10-14-7-6-13(8-15(14)18(24)25)17-16(21)9-22-12(2)23-17/h6-9,11H,10H2,1-5H3/t11-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate?
tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate has a molecular weight of 387.87 g/mol, XLogP of 3.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[5-(5-chloro-2-methylpyrimidin-4-yl)-3-oxo-1H-isoindol-2-yl]propanoate is sourced from PubChem (CID 157362988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).