2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one

C26H27ClN4O2 — CID 146634742

IUPAC2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCCCC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C26H27ClN4O2/c27-20-6-4-5-18(13-20)24(16-32)31-15-19-10-9-17(14-22(19)25(31)33)23-11-12-28-26(30-23)29-21-7-2-1-3-8-21/h4-6,9-14,21,24,32H,1-3,7-8,15-16H2,(H,28,29,30)
InChIKeyYMFUUSWXQJEHTF-UHFFFAOYSA-N
MW462.98 g/mol
LogP5.23
Rot. Bonds6

About 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634742) has the molecular formula C26H27ClN4O2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634742
Molecular FormulaC26H27ClN4O2
Molecular Weight462.98 g/mol
Exact Mass462.18
IUPAC Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCCCC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C26H27ClN4O2/c27-20-6-4-5-18(13-20)24(16-32)31-15-19-10-9-17(14-22(19)25(31)33)23-11-12-28-26(30-23)29-21-7-2-1-3-8-21/h4-6,9-14,21,24,32H,1-3,7-8,15-16H2,(H,28,29,30)
InChIKeyYMFUUSWXQJEHTF-UHFFFAOYSA-N
XLogP5.23
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.98
LogP ≤ 55.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one with MolForge

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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
Pyrimidylpyrrole, 11b
CID 44481495
Pyrrolo[1,2-a]pyrazin-1(2H)-one, 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-3,4-dihydro-7-[2-[(tetrahydro-2H-pyran-4-yl)amino]-4-pyrimidinyl]-
CID 91864560
2-[(1s)-1-(3-Chlorophenyl)-2-Hydroxyethyl]-8-[2-(Tetrahydro-2h-Pyran-4-Ylamino)pyrimidin-4-Yl]-2,3,4,5-Tetrahydro-1h-Pyrrolo[1,2-A][1,4]diazepin-1-One
CID 91864561
4-(2-((2-Chloro-4-fluorophenyl)amino)-5-methyl-4-pyrimidinyl)-N-((1S)-1-(3-chlorophenyl)-2-hydroxyethyl)-1H-pyrrole-2-carboxamide
CID 11634725
6-[5-chloranyl-2-(oxan-4-ylamino)pyrimidin-4-yl]-2-(2-methoxyethyl)-3~{H}-isoindol-1-one
CID 129053136
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

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634742) is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(NC4CCCCC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is YMFUUSWXQJEHTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27ClN4O2/c27-20-6-4-5-18(13-20)24(16-32)31-15-19-10-9-17(14-22(19)25(31)33)23-11-12-28-26(30-23)29-21-7-2-1-3-8-21/h4-6,9-14,21,24,32H,1-3,7-8,15-16H2,(H,28,29,30).
What are the key properties of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 462.98 g/mol, XLogP of 5.23, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(cyclohexylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).