6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one

C20H23ClN4O3 — CID 129053136

IUPAC6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)
InChIKeyPVCKWDJCSQJNFH-UHFFFAOYSA-N
MW402.88 g/mol
LogP2.99
Rot. Bonds6

About 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one (PubChem CID 129053136) has the molecular formula C20H23ClN4O3 and a molecular weight of 402.88 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one
PubChem CID129053136
Molecular FormulaC20H23ClN4O3
Molecular Weight402.88 g/mol
Exact Mass402.15
IUPAC Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one
SMILESCOCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O
InChIInChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24)
InChIKeyPVCKWDJCSQJNFH-UHFFFAOYSA-N
XLogP2.99
TPSA76.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.88
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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]-2,3-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
US10457669, Example 992
CID 129053409
ERK1/2 inhibitor 1
CID 129053491
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-oxidanylidene-2-(1,3,4,5-tetrahydro-2-benzazepin-2-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077220
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-[2-oxidanylidene-2-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)ethyl]-3~{H}-isoindol-1-one
CID 129077486
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-morpholin-4-ylethyl)-3~{H}-isoindol-1-one
CID 129077836
2-[5-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-3-oxidanylidene-1~{H}-isoindol-2-yl]-~{N}-[(1~{S})-2-oxidanyl-1-phenyl-ethyl]ethanamide
CID 134129123
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634276

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one (CID 129053136) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one is COCCN1Cc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc2C1=O.
What is the InChIKey of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
The InChIKey is PVCKWDJCSQJNFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN4O3/c1-27-9-6-25-12-14-3-2-13(10-16(14)19(25)26)18-17(21)11-22-20(24-18)23-15-4-7-28-8-5-15/h2-3,10-11,15H,4-9,12H2,1H3,(H,22,23,24).
What are the key properties of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one?
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one has a molecular weight of 402.88 g/mol, XLogP of 2.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3H-isoindol-1-one is sourced from PubChem (CID 129053136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).