2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide

C30H33ClN4O5 — CID 149285058

About 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide (PubChem CID 149285058) has the molecular formula C30H33ClN4O5 and a molecular weight of 565.07 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide
• PubChem CID: 149285058
• Molecular Formula: C30H33ClN4O5
• Molecular Weight: 565.07 g/mol
• Exact Mass: 564.21
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide
• SMILES: C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(OCCO)c1
• InChI: InChI=1S/C30H33ClN4O5/c1-19(21-3-2-4-24(14-21)40-12-9-36)33-28(37)18-35-17-23-6-5-22(15-25(23)30(35)38)29-26(31)16-32-27(34-29)13-20-7-10-39-11-8-20/h2-6,14-16,19-20,36H,7-13,17-18H2,1H3,(H,33,37)/t19-/m1/s1
• InChIKey: XTSHGZHJMTUZPN-LJQANCHMSA-N
• XLogP: 3.97
• TPSA: 113.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	565.07
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide (CID 149285058) is 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]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-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide is C[C@@H](NC(=O)CN1Cc2ccc(-c3nc(CC4CCOCC4)ncc3Cl)cc2C1=O)c1cccc(OCCO)c1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide?

The InChIKey is XTSHGZHJMTUZPN-LJQANCHMSA-N. The full InChI is InChI=1S/C30H33ClN4O5/c1-19(21-3-2-4-24(14-21)40-12-9-36)33-28(37)18-35-17-23-6-5-22(15-25(23)30(35)38)29-26(31)16-32-27(34-29)13-20-7-10-39-11-8-20/h2-6,14-16,19-20,36H,7-13,17-18H2,1H3,(H,33,37)/t19-/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-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylmethyl)pyrimidin-4-yl]-3-oxo-1H-isoindol-2-yl]-N-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide has a molecular weight of 565.07 g/mol, XLogP of 3.97, 10 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(1R)-1-[3-(2-hydroxyethoxy)phenyl]ethyl]acetamide is sourced from PubChem (CID 149285058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).