tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate

C23H28N4O4 — CID 129077885

IUPACtert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2ccc(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-20(28)14-27-13-16-5-4-15(12-18(16)21(27)29)19-6-9-24-22(26-19)25-17-7-10-30-11-8-17/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H,24,25,26)
InChIKeyUTUBKIUQFQGRHO-UHFFFAOYSA-N
MW424.50 g/mol
LogP3.03
Rot. Bonds5

About tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate

tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate (PubChem CID 129077885) has the molecular formula C23H28N4O4 and a molecular weight of 424.50 g/mol. Its IUPAC name is tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate.

Molecular Properties

Compound Nametert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate
PubChem CID129077885
Molecular FormulaC23H28N4O4
Molecular Weight424.50 g/mol
Exact Mass424.21
IUPAC Nametert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate
SMILESCC(C)(C)OC(=O)CN1Cc2ccc(-c3ccnc(NC4CCOCC4)n3)cc2C1=O
InChIInChI=1S/C23H28N4O4/c1-23(2,3)31-20(28)14-27-13-16-5-4-15(12-18(16)21(27)29)19-6-9-24-22(26-19)25-17-7-10-30-11-8-17/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H,24,25,26)
InChIKeyUTUBKIUQFQGRHO-UHFFFAOYSA-N
XLogP3.03
TPSA93.65 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.50
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
The IUPAC name of tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate (CID 129077885) is tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate.
What is the SMILES notation for tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
The canonical SMILES for tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate is CC(C)(C)OC(=O)CN1Cc2ccc(-c3ccnc(NC4CCOCC4)n3)cc2C1=O.
What is the InChIKey of tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
The InChIKey is UTUBKIUQFQGRHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O4/c1-23(2,3)31-20(28)14-27-13-16-5-4-15(12-18(16)21(27)29)19-6-9-24-22(26-19)25-17-7-10-30-11-8-17/h4-6,9,12,17H,7-8,10-11,13-14H2,1-3H3,(H,24,25,26).
What are the key properties of tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate?
tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate has a molecular weight of 424.50 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetate is sourced from PubChem (CID 129077885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).