2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide

C28H32ClN5O4 — CID 129078015

About 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide

2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide (PubChem CID 129078015) has the molecular formula C28H32ClN5O4 and a molecular weight of 538.05 g/mol. Its IUPAC name is 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide
• PubChem CID: 129078015
• Molecular Formula: C28H32ClN5O4
• Molecular Weight: 538.05 g/mol
• Exact Mass: 537.21
• IUPAC Name: 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide
• SMILES: Cc1ccc(C(CO)NC(=O)CN2Cc3ccc(C4=C(Cl)CN=C(NC5CCOCC5)N4)cc3C2=O)cc1
• InChI: InChI=1S/C28H32ClN5O4/c1-17-2-4-18(5-3-17)24(16-35)32-25(36)15-34-14-20-7-6-19(12-22(20)27(34)37)26-23(29)13-30-28(33-26)31-21-8-10-38-11-9-21/h2-7,12,21,24,35H,8-11,13-16H2,1H3,(H,32,36)(H2,30,31,33)
• InChIKey: HIPGGXIYDDNPIK-UHFFFAOYSA-N
• XLogP: 2.44
• TPSA: 115.29 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.05
LogP ≤ 5	2.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide?

The IUPAC name of 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide (CID 129078015) is 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide.

What is the SMILES notation for 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide?

The canonical SMILES for 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide is Cc1ccc(C(CO)NC(=O)CN2Cc3ccc(C4=C(Cl)CN=C(NC5CCOCC5)N4)cc3C2=O)cc1.

What is the InChIKey of 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide?

The InChIKey is HIPGGXIYDDNPIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32ClN5O4/c1-17-2-4-18(5-3-17)24(16-35)32-25(36)15-34-14-20-7-6-19(12-22(20)27(34)37)26-23(29)13-30-28(33-26)31-21-8-10-38-11-9-21/h2-7,12,21,24,35H,8-11,13-16H2,1H3,(H,32,36)(H2,30,31,33).

What are the key properties of 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide?

2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide has a molecular weight of 538.05 g/mol, XLogP of 2.44, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[5-chloro-2-(oxan-4-ylamino)-1,4-dihydropyrimidin-6-yl]-3-oxo-1H-isoindol-2-yl]-N-[2-hydroxy-1-(4-methylphenyl)ethyl]acetamide is sourced from PubChem (CID 129078015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).