3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea

C31H36N4O3 — CID 42723153

About 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea

3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea (PubChem CID 42723153) has the molecular formula C31H36N4O3 and a molecular weight of 512.65 g/mol. Its IUPAC name is 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea.

Molecular Properties

• Compound Name: 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
• PubChem CID: 42723153
• Molecular Formula: C31H36N4O3
• Molecular Weight: 512.65 g/mol
• Exact Mass: 512.28
• IUPAC Name: 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea
• SMILES: CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC(C)C)C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C31H36N4O3/c1-7-25(34(19-20(2)3)31(37)33-28-21(4)13-12-14-22(28)5)29-32-24-16-9-8-15-23(24)30(36)35(29)26-17-10-11-18-27(26)38-6/h8-18,20,25H,7,19H2,1-6H3,(H,33,37)
• InChIKey: MFRYQBREKQLJAT-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 76.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea?

The IUPAC name of 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea (CID 42723153) is 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea.

What is the SMILES notation for 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea?

The canonical SMILES for 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea is CCC(c1nc2ccccc2c(=O)n1-c1ccccc1OC)N(CC(C)C)C(=O)Nc1c(C)cccc1C.

What is the InChIKey of 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea?

The InChIKey is MFRYQBREKQLJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O3/c1-7-25(34(19-20(2)3)31(37)33-28-21(4)13-12-14-22(28)5)29-32-24-16-9-8-15-23(24)30(36)35(29)26-17-10-11-18-27(26)38-6/h8-18,20,25H,7,19H2,1-6H3,(H,33,37).

What are the key properties of 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea?

3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea has a molecular weight of 512.65 g/mol, XLogP of 6.65, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,6-dimethylphenyl)-1-[1-[3-(2-methoxyphenyl)-4-oxoquinazolin-2-yl]propyl]-1-(2-methylpropyl)urea is sourced from PubChem (CID 42723153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).