2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

C27H32ClN5O4 — CID 155967975

About 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide

2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (PubChem CID 155967975) has the molecular formula C27H32ClN5O4 and a molecular weight of 526.04 g/mol. Its IUPAC name is 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

Molecular Properties

• Compound Name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
• PubChem CID: 155967975
• Molecular Formula: C27H32ClN5O4
• Molecular Weight: 526.04 g/mol
• Exact Mass: 525.21
• IUPAC Name: 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide
• SMILES: COc1ccc(C(CNC(=O)c2cc(Nc3nc(C)cc(C)n3)ccc2Cl)N2CCOCC2)cc1OC
• InChI: InChI=1S/C27H32ClN5O4/c1-17-13-18(2)31-27(30-17)32-20-6-7-22(28)21(15-20)26(34)29-16-23(33-9-11-37-12-10-33)19-5-8-24(35-3)25(14-19)36-4/h5-8,13-15,23H,9-12,16H2,1-4H3,(H,29,34)(H,30,31,32)
• InChIKey: AVUNJPQHQSWOBC-UHFFFAOYSA-N
• XLogP: 4.31
• TPSA: 97.84 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.04
LogP ≤ 5	4.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

The IUPAC name of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide (CID 155967975) is 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide.

What is the SMILES notation for 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

The canonical SMILES for 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is COc1ccc(C(CNC(=O)c2cc(Nc3nc(C)cc(C)n3)ccc2Cl)N2CCOCC2)cc1OC.

What is the InChIKey of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

The InChIKey is AVUNJPQHQSWOBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32ClN5O4/c1-17-13-18(2)31-27(30-17)32-20-6-7-22(28)21(15-20)26(34)29-16-23(33-9-11-37-12-10-33)19-5-8-24(35-3)25(14-19)36-4/h5-8,13-15,23H,9-12,16H2,1-4H3,(H,29,34)(H,30,31,32).

What are the key properties of 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide?

2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide has a molecular weight of 526.04 g/mol, XLogP of 4.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-N-[2-(3,4-dimethoxyphenyl)-2-morpholin-4-ylethyl]-5-[(4,6-dimethylpyrimidin-2-yl)amino]benzamide is sourced from PubChem (CID 155967975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).