3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

C31H36N4O2 — CID 42718274

About 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42718274) has the molecular formula C31H36N4O2 and a molecular weight of 496.66 g/mol. Its IUPAC name is 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42718274
• Molecular Formula: C31H36N4O2
• Molecular Weight: 496.66 g/mol
• Exact Mass: 496.28
• IUPAC Name: 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: Cc1cccc(-n2c(C(C)N(C)C(=O)Nc3c(C(C)C)cccc3C(C)C)nc3ccccc3c2=O)c1
• InChI: InChI=1S/C31H36N4O2/c1-19(2)24-15-11-16-25(20(3)4)28(24)33-31(37)34(7)22(6)29-32-27-17-9-8-14-26(27)30(36)35(29)23-13-10-12-21(5)18-23/h8-20,22H,1-7H3,(H,33,37)
• InChIKey: PLZKMWYVUSEXFR-UHFFFAOYSA-N
• XLogP: 7.17
• TPSA: 67.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.66
LogP ≤ 5	7.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The IUPAC name of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42718274) is 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

What is the SMILES notation for 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The canonical SMILES for 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is Cc1cccc(-n2c(C(C)N(C)C(=O)Nc3c(C(C)C)cccc3C(C)C)nc3ccccc3c2=O)c1.

What is the InChIKey of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The InChIKey is PLZKMWYVUSEXFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36N4O2/c1-19(2)24-15-11-16-25(20(3)4)28(24)33-31(37)34(7)22(6)29-32-27-17-9-8-14-26(27)30(36)35(29)23-13-10-12-21(5)18-23/h8-20,22H,1-7H3,(H,33,37).

What are the key properties of 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 496.66 g/mol, XLogP of 7.17, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2,6-di(propan-2-yl)phenyl]-1-methyl-1-[1-[3-(3-methylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42718274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).