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

C19H19ClN4O4 — CID 129053272

IUPAC2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESO=C(O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C19H19ClN4O4/c20-15-8-21-19(22-13-3-5-28-6-4-13)23-17(15)11-1-2-12-9-24(10-16(25)26)18(27)14(12)7-11/h1-2,7-8,13H,3-6,9-10H2,(H,25,26)(H,21,22,23)
InChIKeyBLEZNGMXLRVSHM-UHFFFAOYSA-N
MW402.84 g/mol
LogP2.43
Rot. Bonds5

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

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid (PubChem CID 129053272) has the molecular formula C19H19ClN4O4 and a molecular weight of 402.84 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
PubChem CID129053272
Molecular FormulaC19H19ClN4O4
Molecular Weight402.84 g/mol
Exact Mass402.11
IUPAC Name2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid
SMILESO=C(O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C19H19ClN4O4/c20-15-8-21-19(22-13-3-5-28-6-4-13)23-17(15)11-1-2-12-9-24(10-16(25)26)18(27)14(12)7-11/h1-2,7-8,13H,3-6,9-10H2,(H,25,26)(H,21,22,23)
InChIKeyBLEZNGMXLRVSHM-UHFFFAOYSA-N
XLogP2.43
TPSA104.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.84
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid with MolForge

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Related Compounds

2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-ethyl-N-methylacetamide
CID 147169241
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-hydroxypropyl)-3H-isoindol-1-one
CID 129053407
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-2-methylpropan-2-yl)-N-methylacetamide
CID 129078278
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-[(3S)-3-hydroxypiperidin-1-yl]-2-oxoethyl]-3H-isoindol-1-one
CID 129077791
2-[2-(2-azabicyclo[2.2.1]heptan-2-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 129077872
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxo-2-[(3S)-3-phenylpiperidin-1-yl]ethyl]-3H-isoindol-1-one
CID 129077596
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-phenylcyclobutyl)acetamide
CID 137478458
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(1-hydroxy-3,3-dimethylbutan-2-yl)acetamide
CID 129077937
2-[2-(4-azaspiro[2.5]octan-4-yl)-2-oxoethyl]-6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 137478569
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(2-phenylbutan-2-yl)acetamide
CID 129077288
7-[2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 137179309
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-(3,3-difluoro-1-phenylpropyl)acetamide
CID 129078396

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid?
The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid (CID 129053272) is 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid.
What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid?
The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid is O=C(O)CN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid?
The InChIKey is BLEZNGMXLRVSHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN4O4/c20-15-8-21-19(22-13-3-5-28-6-4-13)23-17(15)11-1-2-12-9-24(10-16(25)26)18(27)14(12)7-11/h1-2,7-8,13H,3-6,9-10H2,(H,25,26)(H,21,22,23).
What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid?
2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid has a molecular weight of 402.84 g/mol, XLogP of 2.43, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]acetic acid is sourced from PubChem (CID 129053272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).