2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide

C21H24ClN5O4 — CID 175744161

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide
SMILESNC(=O)CN1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2C1CCO
InChIInChI=1S/C21H24ClN5O4/c22-16-10-24-21(25-13-4-7-31-8-5-13)26-19(16)12-1-2-14-15(9-12)20(30)27(11-18(23)29)17(14)3-6-28/h1-2,9-10,13,17,28H,3-8,11H2,(H2,23,29)(H,24,25,26)
InChIKeyXRZJQKCXJWAYAJ-UHFFFAOYSA-N
MW445.91 g/mol
LogP1.75
Rot. Bonds7

About 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide (PubChem CID 175744161) has the molecular formula C21H24ClN5O4 and a molecular weight of 445.91 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide
PubChem CID175744161
Molecular FormulaC21H24ClN5O4
Molecular Weight445.91 g/mol
Exact Mass445.15
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide
SMILESNC(=O)CN1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2C1CCO
InChIInChI=1S/C21H24ClN5O4/c22-16-10-24-21(25-13-4-7-31-8-5-13)26-19(16)12-1-2-14-15(9-12)20(30)27(11-18(23)29)17(14)3-6-28/h1-2,9-10,13,17,28H,3-8,11H2,(H2,23,29)(H,24,25,26)
InChIKeyXRZJQKCXJWAYAJ-UHFFFAOYSA-N
XLogP1.75
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.91
LogP ≤ 51.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide (CID 175744161) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide is NC(=O)CN1C(=O)c2cc(-c3nc(NC4CCOCC4)ncc3Cl)ccc2C1CCO.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide?
The InChIKey is XRZJQKCXJWAYAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24ClN5O4/c22-16-10-24-21(25-13-4-7-31-8-5-13)26-19(16)12-1-2-14-15(9-12)20(30)27(11-18(23)29)17(14)3-6-28/h1-2,9-10,13,17,28H,3-8,11H2,(H2,23,29)(H,24,25,26).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide has a molecular weight of 445.91 g/mol, XLogP of 1.75, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-1-(2-hydroxyethyl)-3-oxo-1H-isoindol-2-yl]acetamide is sourced from PubChem (CID 175744161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).