3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

C27H37N5O2 — CID 42721934

About 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea

3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (PubChem CID 42721934) has the molecular formula C27H37N5O2 and a molecular weight of 463.63 g/mol. Its IUPAC name is 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

Molecular Properties

• Compound Name: 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• PubChem CID: 42721934
• Molecular Formula: C27H37N5O2
• Molecular Weight: 463.63 g/mol
• Exact Mass: 463.29
• IUPAC Name: 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea
• SMILES: CCc1ccc(-n2c(C(C)N(CCN(C)C)C(=O)NC(C)(C)C)nc3ccccc3c2=O)cc1
• InChI: InChI=1S/C27H37N5O2/c1-8-20-13-15-21(16-14-20)32-24(28-23-12-10-9-11-22(23)25(32)33)19(2)31(18-17-30(6)7)26(34)29-27(3,4)5/h9-16,19H,8,17-18H2,1-7H3,(H,29,34)
• InChIKey: INRHKYOBHSPUJE-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.63
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The IUPAC name of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea (CID 42721934) is 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea.

What is the SMILES notation for 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The canonical SMILES for 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is CCc1ccc(-n2c(C(C)N(CCN(C)C)C(=O)NC(C)(C)C)nc3ccccc3c2=O)cc1.

What is the InChIKey of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

The InChIKey is INRHKYOBHSPUJE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37N5O2/c1-8-20-13-15-21(16-14-20)32-24(28-23-12-10-9-11-22(23)25(32)33)19(2)31(18-17-30(6)7)26(34)29-27(3,4)5/h9-16,19H,8,17-18H2,1-7H3,(H,29,34).

What are the key properties of 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea?

3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea has a molecular weight of 463.63 g/mol, XLogP of 4.38, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-tert-butyl-1-[2-(dimethylamino)ethyl]-1-[1-[3-(4-ethylphenyl)-4-oxoquinazolin-2-yl]ethyl]urea is sourced from PubChem (CID 42721934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).