1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea

C26H34N6O3 — CID 74925046

About 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea

1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea (PubChem CID 74925046) has the molecular formula C26H34N6O3 and a molecular weight of 478.60 g/mol. Its IUPAC name is 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea.

Molecular Properties

• Compound Name: 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea
• PubChem CID: 74925046
• Molecular Formula: C26H34N6O3
• Molecular Weight: 478.60 g/mol
• Exact Mass: 478.27
• IUPAC Name: 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea
• SMILES: CCCCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2=NC(=O)C3CCCCC3=N2)cc1
• InChI: InChI=1S/C26H34N6O3/c1-5-6-15-35-18-13-11-17(12-14-18)27-25(34)29-22-16-21(26(2,3)4)31-32(22)24-28-20-10-8-7-9-19(20)23(33)30-24/h11-14,16,19H,5-10,15H2,1-4H3,(H2,27,29,34)
• InChIKey: MJPKBXJDQRSILU-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 109.97 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	478.60
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea?

The IUPAC name of 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea (CID 74925046) is 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea.

What is the SMILES notation for 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea?

The canonical SMILES for 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea is CCCCOc1ccc(NC(=O)Nc2cc(C(C)(C)C)nn2C2=NC(=O)C3CCCCC3=N2)cc1.

What is the InChIKey of 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea?

The InChIKey is MJPKBXJDQRSILU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O3/c1-5-6-15-35-18-13-11-17(12-14-18)27-25(34)29-22-16-21(26(2,3)4)31-32(22)24-28-20-10-8-7-9-19(20)23(33)30-24/h11-14,16,19H,5-10,15H2,1-4H3,(H2,27,29,34).

What are the key properties of 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea?

1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea has a molecular weight of 478.60 g/mol, XLogP of 5.38, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-butoxyphenyl)-3-[3-tert-butyl-1-(4-oxo-5,6,7,8-tetrahydro-4aH-quinazolin-2-yl)pyrazol-5-yl]urea is sourced from PubChem (CID 74925046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).