1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea

C24H26ClN7O4 — CID 22667231

About 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea

1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea (PubChem CID 22667231) has the molecular formula C24H26ClN7O4 and a molecular weight of 511.97 g/mol. Its IUPAC name is 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea.

Molecular Properties

• Compound Name: 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea
• PubChem CID: 22667231
• Molecular Formula: C24H26ClN7O4
• Molecular Weight: 511.97 g/mol
• Exact Mass: 511.17
• IUPAC Name: 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea
• SMILES: CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCn4ccnn4)c(OC)cc23)cc1Cl
• InChI: InChI=1S/C24H26ClN7O4/c1-3-7-26-24(33)30-19-6-5-16(12-18(19)25)36-23-17-13-21(34-2)22(14-20(17)27-15-28-23)35-11-4-9-32-10-8-29-31-32/h5-6,8,10,12-15H,3-4,7,9,11H2,1-2H3,(H2,26,30,33)
• InChIKey: GAXWWGJQSQLQEP-UHFFFAOYSA-N
• XLogP: 4.68
• TPSA: 125.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.97
LogP ≤ 5	4.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

The IUPAC name of 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea (CID 22667231) is 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea.

What is the SMILES notation for 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

The canonical SMILES for 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea is CCCNC(=O)Nc1ccc(Oc2ncnc3cc(OCCCn4ccnn4)c(OC)cc23)cc1Cl.

What is the InChIKey of 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

The InChIKey is GAXWWGJQSQLQEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26ClN7O4/c1-3-7-26-24(33)30-19-6-5-16(12-18(19)25)36-23-17-13-21(34-2)22(14-20(17)27-15-28-23)35-11-4-9-32-10-8-29-31-32/h5-6,8,10,12-15H,3-4,7,9,11H2,1-2H3,(H2,26,30,33).

What are the key properties of 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea?

1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea has a molecular weight of 511.97 g/mol, XLogP of 4.68, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-chloro-4-[6-methoxy-7-[3-(triazol-1-yl)propoxy]quinazolin-4-yl]oxyphenyl]-3-propylurea is sourced from PubChem (CID 22667231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).