4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine

C30H32N6O4 — CID 11249701

About 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine

4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine (PubChem CID 11249701) has the molecular formula C30H32N6O4 and a molecular weight of 540.62 g/mol. Its IUPAC name is 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine
• PubChem CID: 11249701
• Molecular Formula: C30H32N6O4
• Molecular Weight: 540.62 g/mol
• Exact Mass: 540.25
• IUPAC Name: 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine
• SMILES: COc1cc(Nc2nccc(-n3c(Oc4ccccc4OC)nc4ccccc43)n2)ccc1OCCNC(C)C
• InChI: InChI=1S/C30H32N6O4/c1-20(2)31-17-18-39-25-14-13-21(19-27(25)38-4)33-29-32-16-15-28(35-29)36-23-10-6-5-9-22(23)34-30(36)40-26-12-8-7-11-24(26)37-3/h5-16,19-20,31H,17-18H2,1-4H3,(H,32,33,35)
• InChIKey: WEVAVUQFOKMANC-UHFFFAOYSA-N
• XLogP: 5.75
• TPSA: 104.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.62
LogP ≤ 5	5.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?

The IUPAC name of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine (CID 11249701) is 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine.

What is the SMILES notation for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?

The canonical SMILES for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine is COc1cc(Nc2nccc(-n3c(Oc4ccccc4OC)nc4ccccc43)n2)ccc1OCCNC(C)C.

What is the InChIKey of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?

The InChIKey is WEVAVUQFOKMANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32N6O4/c1-20(2)31-17-18-39-25-14-13-21(19-27(25)38-4)33-29-32-16-15-28(35-29)36-23-10-6-5-9-22(23)34-30(36)40-26-12-8-7-11-24(26)37-3/h5-16,19-20,31H,17-18H2,1-4H3,(H,32,33,35).

What are the key properties of 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine?

4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine has a molecular weight of 540.62 g/mol, XLogP of 5.75, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(2-methoxyphenoxy)benzimidazol-1-yl]-N-[3-methoxy-4-[2-(propan-2-ylamino)ethoxy]phenyl]pyrimidin-2-amine is sourced from PubChem (CID 11249701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).