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

C25H25ClN4O3 — CID 146634276

IUPAC2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4O3/c26-19-3-1-2-17(12-19)23(15-31)30-14-18-5-4-16(13-21(18)24(30)32)22-6-9-27-25(29-22)28-20-7-10-33-11-8-20/h1-6,9,12-13,20,23,31H,7-8,10-11,14-15H2,(H,27,28,29)/t23-/m1/s1
InChIKeyFCSCVQBKOUVVOJ-HSZRJFAPSA-N
MW464.95 g/mol
LogP4.08
Rot. Bonds6

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

2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634276) has the molecular formula C25H25ClN4O3 and a molecular weight of 464.95 g/mol. Its IUPAC name is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634276
Molecular FormulaC25H25ClN4O3
Molecular Weight464.95 g/mol
Exact Mass464.16
IUPAC Name2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESO=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1
InChIInChI=1S/C25H25ClN4O3/c26-19-3-1-2-17(12-19)23(15-31)30-14-18-5-4-16(13-21(18)24(30)32)22-6-9-27-25(29-22)28-20-7-10-33-11-8-20/h1-6,9,12-13,20,23,31H,7-8,10-11,14-15H2,(H,27,28,29)/t23-/m1/s1
InChIKeyFCSCVQBKOUVVOJ-HSZRJFAPSA-N
XLogP4.08
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.95
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634276) is 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is O=C1c2cc(-c3ccnc(NC4CCOCC4)n3)ccc2CN1[C@H](CO)c1cccc(Cl)c1.
What is the InChIKey of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is FCSCVQBKOUVVOJ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H25ClN4O3/c26-19-3-1-2-17(12-19)23(15-31)30-14-18-5-4-16(13-21(18)24(30)32)22-6-9-27-25(29-22)28-20-7-10-33-11-8-20/h1-6,9,12-13,20,23,31H,7-8,10-11,14-15H2,(H,27,28,29)/t23-/m1/s1.
What are the key properties of 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 464.95 g/mol, XLogP of 4.08, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(oxan-4-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).