5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline

C32H43ClN6O5 — CID 158286939

About 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline

5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline (PubChem CID 158286939) has the molecular formula C32H43ClN6O5 and a molecular weight of 627.19 g/mol. Its IUPAC name is 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline.

Molecular Properties

• Compound Name: 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline
• PubChem CID: 158286939
• Molecular Formula: C32H43ClN6O5
• Molecular Weight: 627.19 g/mol
• Exact Mass: 626.30
• IUPAC Name: 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline
• SMILES: COc1cc(N2CCOCC2)ccc1N.COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(CCC2CCCO2)n1
• InChI: InChI=1S/C21H27ClN4O3.C11H16N2O2/c1-27-20-13-15(26-8-11-28-12-9-26)4-6-19(20)25-21-23-14-17(22)18(24-21)7-5-16-3-2-10-29-16;1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h4,6,13-14,16H,2-3,5,7-12H2,1H3,(H,23,24,25);2-3,8H,4-7,12H2,1H3
• InChIKey: GKWVWMOQBCSRGL-UHFFFAOYSA-N
• XLogP: 4.94
• TPSA: 116.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.19
LogP ≤ 5	4.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline?

The IUPAC name of 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline (CID 158286939) is 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline.

What is the SMILES notation for 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline?

The canonical SMILES for 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline is COc1cc(N2CCOCC2)ccc1N.COc1cc(N2CCOCC2)ccc1Nc1ncc(Cl)c(CCC2CCCO2)n1.

What is the InChIKey of 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline?

The InChIKey is GKWVWMOQBCSRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN4O3.C11H16N2O2/c1-27-20-13-15(26-8-11-28-12-9-26)4-6-19(20)25-21-23-14-17(22)18(24-21)7-5-16-3-2-10-29-16;1-14-11-8-9(2-3-10(11)12)13-4-6-15-7-5-13/h4,6,13-14,16H,2-3,5,7-12H2,1H3,(H,23,24,25);2-3,8H,4-7,12H2,1H3.

What are the key properties of 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline?

5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline has a molecular weight of 627.19 g/mol, XLogP of 4.94, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-N-(2-methoxy-4-morpholin-4-ylphenyl)-4-[2-(oxolan-2-yl)ethyl]pyrimidin-2-amine;2-methoxy-4-morpholin-4-ylaniline is sourced from PubChem (CID 158286939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).