1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea

C31H35FN4O2 — CID 3988443

About 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea

1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea (PubChem CID 3988443) has the molecular formula C31H35FN4O2 and a molecular weight of 514.65 g/mol. Its IUPAC name is 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea.

Molecular Properties

• Compound Name: 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea
• PubChem CID: 3988443
• Molecular Formula: C31H35FN4O2
• Molecular Weight: 514.65 g/mol
• Exact Mass: 514.27
• IUPAC Name: 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea
• SMILES: CCc1ccc(-n2c(C(CC)N(CCC(C)C)C(=O)Nc3cccc(F)c3)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C31H35FN4O2/c1-5-22-14-16-25(17-15-22)36-29(34-27-13-8-7-12-26(27)30(36)37)28(6-2)35(19-18-21(3)4)31(38)33-24-11-9-10-23(32)20-24/h7-17,20-21,28H,5-6,18-19H2,1-4H3,(H,33,38)
• InChIKey: PXIMIDWIZCDEOC-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.65
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea?

The IUPAC name of 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea (CID 3988443) is 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea.

What is the SMILES notation for 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea?

The canonical SMILES for 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea is CCc1ccc(-n2c(C(CC)N(CCC(C)C)C(=O)Nc3cccc(F)c3)nc3ccccc3c2=O)cc1.

What is the InChIKey of 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea?

The InChIKey is PXIMIDWIZCDEOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35FN4O2/c1-5-22-14-16-25(17-15-22)36-29(34-27-13-8-7-12-26(27)30(36)37)28(6-2)35(19-18-21(3)4)31(38)33-24-11-9-10-23(32)20-24/h7-17,20-21,28H,5-6,18-19H2,1-4H3,(H,33,38).

What are the key properties of 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea?

1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea has a molecular weight of 514.65 g/mol, XLogP of 7.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]propyl]-3-(3-fluorophenyl)-1-(3-methylbutyl)urea is sourced from PubChem (CID 3988443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).