2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide

C31H33ClN4O4 — CID 149218373

About 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide (PubChem CID 149218373) has the molecular formula C31H33ClN4O4 and a molecular weight of 561.08 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 149218373
• Molecular Formula: C31H33ClN4O4
• Molecular Weight: 561.08 g/mol
• Exact Mass: 560.22
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide
• SMILES: O=C(CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1ccc(C2CC2)cc1
• InChI: InChI=1S/C31H33ClN4O4/c32-26-15-33-28(13-19-9-11-40-12-10-19)35-30(26)23-7-8-24-16-36(31(39)25(24)14-23)17-29(38)34-27(18-37)22-5-3-21(4-6-22)20-1-2-20/h3-8,14-15,19-20,27,37H,1-2,9-13,16-18H2,(H,34,38)/t27-/m1/s1
• InChIKey: XHYJJISRRYCQDS-HHHXNRCGSA-N
• XLogP: 4.45
• TPSA: 104.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	561.08
LogP ≤ 5	4.45
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide (CID 149218373) is 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide is O=C(CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)N[C@H](CO)c1ccc(C2CC2)cc1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide?

The InChIKey is XHYJJISRRYCQDS-HHHXNRCGSA-N. The full InChI is InChI=1S/C31H33ClN4O4/c32-26-15-33-28(13-19-9-11-40-12-10-19)35-30(26)23-7-8-24-16-36(31(39)25(24)14-23)17-29(38)34-27(18-37)22-5-3-21(4-6-22)20-1-2-20/h3-8,14-15,19-20,27,37H,1-2,9-13,16-18H2,(H,34,38)/t27-/m1/s1.

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide has a molecular weight of 561.08 g/mol, XLogP of 4.45, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1S)-1-(4-cyclopropylphenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 149218373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).