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

C28H39N5O2 — CID 42714279

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

1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea (PubChem CID 42714279) has the molecular formula C28H39N5O2 and a molecular weight of 477.65 g/mol. Its IUPAC name is 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea.

Molecular Properties

• Compound Name: 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
• PubChem CID: 42714279
• Molecular Formula: C28H39N5O2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.31
• IUPAC Name: 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea
• SMILES: CC(C)c1cccc(C(C)C)c1NC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1C
• InChI: InChI=1S/C28H39N5O2/c1-18(2)21-13-11-14-22(19(3)4)25(21)30-28(35)33(17-16-31(6)7)20(5)26-29-24-15-10-9-12-23(24)27(34)32(26)8/h9-15,18-20H,16-17H2,1-8H3,(H,30,35)
• InChIKey: CUPONHPGZBHYSH-UHFFFAOYSA-N
• XLogP: 5.34
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	5.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea (CID 42714279) is 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea.

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

The canonical SMILES for 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea is CC(C)c1cccc(C(C)C)c1NC(=O)N(CCN(C)C)C(C)c1nc2ccccc2c(=O)n1C.

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

The InChIKey is CUPONHPGZBHYSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N5O2/c1-18(2)21-13-11-14-22(19(3)4)25(21)30-28(35)33(17-16-31(6)7)20(5)26-29-24-15-10-9-12-23(24)27(34)32(26)8/h9-15,18-20H,16-17H2,1-8H3,(H,30,35).

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

1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea has a molecular weight of 477.65 g/mol, XLogP of 5.34, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(dimethylamino)ethyl]-3-[2,6-di(propan-2-yl)phenyl]-1-[1-(3-methyl-4-oxoquinazolin-2-yl)ethyl]urea is sourced from PubChem (CID 42714279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).