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

C23H23ClN4O2 — CID 146634733

IUPAC2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCC(C)Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1
InChIInChI=1S/C23H23ClN4O2/c1-14(2)26-23-25-9-8-20(27-23)15-6-7-17-12-28(22(30)19(17)11-15)21(13-29)16-4-3-5-18(24)10-16/h3-11,14,21,29H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyBZEWIPPKSPNWQI-UHFFFAOYSA-N
MW422.92 g/mol
LogP4.31
Rot. Bonds6

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

2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (PubChem CID 146634733) has the molecular formula C23H23ClN4O2 and a molecular weight of 422.92 g/mol. Its IUPAC name is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
PubChem CID146634733
Molecular FormulaC23H23ClN4O2
Molecular Weight422.92 g/mol
Exact Mass422.15
IUPAC Name2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one
SMILESCC(C)Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1
InChIInChI=1S/C23H23ClN4O2/c1-14(2)26-23-25-9-8-20(27-23)15-6-7-17-12-28(22(30)19(17)11-15)21(13-29)16-4-3-5-18(24)10-16/h3-11,14,21,29H,12-13H2,1-2H3,(H,25,26,27)
InChIKeyBZEWIPPKSPNWQI-UHFFFAOYSA-N
XLogP4.31
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.92
LogP ≤ 54.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The IUPAC name of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one (CID 146634733) is 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one.
What is the SMILES notation for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The canonical SMILES for 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is CC(C)Nc1nccc(-c2ccc3c(c2)C(=O)N(C(CO)c2cccc(Cl)c2)C3)n1.
What is the InChIKey of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
The InChIKey is BZEWIPPKSPNWQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN4O2/c1-14(2)26-23-25-9-8-20(27-23)15-6-7-17-12-28(22(30)19(17)11-15)21(13-29)16-4-3-5-18(24)10-16/h3-11,14,21,29H,12-13H2,1-2H3,(H,25,26,27).
What are the key properties of 2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one?
2-[1-(3-chlorophenyl)-2-hydroxyethyl]-6-[2-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one has a molecular weight of 422.92 g/mol, XLogP of 4.31, 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-(propan-2-ylamino)pyrimidin-4-yl]-3H-isoindol-1-one is sourced from PubChem (CID 146634733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).