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

C24H23ClN4O3 — CID 146634277

IUPAC2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O3/c25-18-3-1-2-16(10-18)22(13-30)29-12-17-5-4-15(11-20(17)23(29)31)21-6-8-26-24(28-21)27-19-7-9-32-14-19/h1-6,8,10-11,19,22,30H,7,9,12-14H2,(H,26,27,28)
InChIKeyKZAQNEBPJPEBHM-UHFFFAOYSA-N
MW450.93 g/mol
LogP3.69
Rot. Bonds6

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

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634277) has the molecular formula C24H23ClN4O3 and a molecular weight of 450.93 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634277
Molecular FormulaC24H23ClN4O3
Molecular Weight450.93 g/mol
Exact Mass450.15
IUPAC Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1
InChIInChI=1S/C24H23ClN4O3/c25-18-3-1-2-16(10-18)22(13-30)29-12-17-5-4-15(11-20(17)23(29)31)21-6-8-26-24(28-21)27-19-7-9-32-14-19/h1-6,8,10-11,19,22,30H,7,9,12-14H2,(H,26,27,28)
InChIKeyKZAQNEBPJPEBHM-UHFFFAOYSA-N
XLogP3.69
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.93
LogP ≤ 53.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634277) is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(NC4CCOC4)n3)ccc2CN1C(CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is KZAQNEBPJPEBHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN4O3/c25-18-3-1-2-16(10-18)22(13-30)29-12-17-5-4-15(11-20(17)23(29)31)21-6-8-26-24(28-21)27-19-7-9-32-14-19/h1-6,8,10-11,19,22,30H,7,9,12-14H2,(H,26,27,28).
What are the key properties of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 450.93 g/mol, XLogP of 3.69, 6 rotatable bonds, 2 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-(oxolan-3-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).