1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea

C28H27Cl3N4O3 — CID 3416356

About 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea

1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea (PubChem CID 3416356) has the molecular formula C28H27Cl3N4O3 and a molecular weight of 573.91 g/mol. Its IUPAC name is 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea.

Molecular Properties

• Compound Name: 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea
• PubChem CID: 3416356
• Molecular Formula: C28H27Cl3N4O3
• Molecular Weight: 573.91 g/mol
• Exact Mass: 572.11
• IUPAC Name: 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea
• SMILES: CCCCN(C(=O)Nc1ccc(Cl)cc1Cl)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1
• InChI: InChI=1S/C28H27Cl3N4O3/c1-4-5-14-34(28(37)33-24-13-7-18(29)15-23(24)31)17(2)26-32-25-16-19(30)6-12-22(25)27(36)35(26)20-8-10-21(38-3)11-9-20/h6-13,15-17H,4-5,14H2,1-3H3,(H,33,37)
• InChIKey: OCPHJBYXFSOZNS-UHFFFAOYSA-N
• XLogP: 7.75
• 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	573.91
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea?

The IUPAC name of 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea (CID 3416356) is 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea.

What is the SMILES notation for 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea?

The canonical SMILES for 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea is CCCCN(C(=O)Nc1ccc(Cl)cc1Cl)C(C)c1nc2cc(Cl)ccc2c(=O)n1-c1ccc(OC)cc1.

What is the InChIKey of 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea?

The InChIKey is OCPHJBYXFSOZNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27Cl3N4O3/c1-4-5-14-34(28(37)33-24-13-7-18(29)15-23(24)31)17(2)26-32-25-16-19(30)6-12-22(25)27(36)35(26)20-8-10-21(38-3)11-9-20/h6-13,15-17H,4-5,14H2,1-3H3,(H,33,37).

What are the key properties of 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea?

1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea has a molecular weight of 573.91 g/mol, XLogP of 7.75, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-butyl-1-[1-[7-chloro-3-(4-methoxyphenyl)-4-oxoquinazolin-2-yl]ethyl]-3-(2,4-dichlorophenyl)urea is sourced from PubChem (CID 3416356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).