6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one

C17H17ClN4O2 — CID 129053223

IUPAC6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIInChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)
InChIKeyGIZKBEAJKWOWLS-UHFFFAOYSA-N
MW344.80 g/mol
LogP2.63
Rot. Bonds3

About 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one

6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one (PubChem CID 129053223) has the molecular formula C17H17ClN4O2 and a molecular weight of 344.80 g/mol. Its IUPAC name is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one.

Molecular Properties

Compound Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
PubChem CID129053223
Molecular FormulaC17H17ClN4O2
Molecular Weight344.80 g/mol
Exact Mass344.10
IUPAC Name6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one
SMILESO=C1NCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21
InChIInChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22)
InChIKeyGIZKBEAJKWOWLS-UHFFFAOYSA-N
XLogP2.63
TPSA76.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.80
LogP ≤ 52.63
H-Bond Donors ≤ 52
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
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
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
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
CID 146634739

Frequently Asked Questions

What is the IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?
The IUPAC name of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one (CID 129053223) is 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one.
What is the SMILES notation for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?
The canonical SMILES for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one is O=C1NCc2ccc(-c3nc(NC4CCOCC4)ncc3Cl)cc21.
What is the InChIKey of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?
The InChIKey is GIZKBEAJKWOWLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O2/c18-14-9-20-17(21-12-3-5-24-6-4-12)22-15(14)10-1-2-11-8-19-16(23)13(11)7-10/h1-2,7,9,12H,3-6,8H2,(H,19,23)(H,20,21,22).
What are the key properties of 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one?
6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one has a molecular weight of 344.80 g/mol, XLogP of 2.63, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-chloro-2-(oxan-4-ylamino)pyrimidin-4-yl]-2,3-dihydroisoindol-1-one is sourced from PubChem (CID 129053223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).