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

C23H23ClN4O3 — CID 146634730

IUPAC2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NCCCO)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN4O3/c24-18-4-1-3-16(11-18)21(14-30)28-13-17-6-5-15(12-19(17)22(28)31)20-7-9-26-23(27-20)25-8-2-10-29/h1,3-7,9,11-12,21,29-30H,2,8,10,13-14H2,(H,25,26,27)
InChIKeyIJHAETVIEYNFNR-UHFFFAOYSA-N
MW438.92 g/mol
LogP3.28
Rot. Bonds8

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

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634730) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634730
Molecular FormulaC23H23ClN4O3
Molecular Weight438.92 g/mol
Exact Mass438.15
IUPAC Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NCCCO)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C23H23ClN4O3/c24-18-4-1-3-16(11-18)21(14-30)28-13-17-6-5-15(12-19(17)22(28)31)20-7-9-26-23(27-20)25-8-2-10-29/h1,3-7,9,11-12,21,29-30H,2,8,10,13-14H2,(H,25,26,27)
InChIKeyIJHAETVIEYNFNR-UHFFFAOYSA-N
XLogP3.28
TPSA98.58 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.92
LogP ≤ 53.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634730) is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(NCCCO)n3)ccc2CN1C(CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is IJHAETVIEYNFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O3/c24-18-4-1-3-16(11-18)21(14-30)28-13-17-6-5-15(12-19(17)22(28)31)20-7-9-26-23(27-20)25-8-2-10-29/h1,3-7,9,11-12,21,29-30H,2,8,10,13-14H2,(H,25,26,27).
What are the key properties of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 438.92 g/mol, XLogP of 3.28, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(3-hydroxypropylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).