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

C22H24Cl3N5O2 — CID 42714963

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

1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea (PubChem CID 42714963) has the molecular formula C22H24Cl3N5O2 and a molecular weight of 496.83 g/mol. Its IUPAC name is 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea.

Molecular Properties

• Compound Name: 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea
• PubChem CID: 42714963
• Molecular Formula: C22H24Cl3N5O2
• Molecular Weight: 496.83 g/mol
• Exact Mass: 495.10
• IUPAC Name: 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea
• SMILES: CC(c1nc2cc(Cl)ccc2c(=O)n1C)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C22H24Cl3N5O2/c1-13(20-27-19-11-14(23)5-7-16(19)21(31)29(20)4)30(10-9-28(2)3)22(32)26-15-6-8-17(24)18(25)12-15/h5-8,11-13H,9-10H2,1-4H3,(H,26,32)
• InChIKey: FDKJNBWTOPGGPO-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 70.47 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	496.83
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea (CID 42714963) is 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea.

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

The canonical SMILES for 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea is CC(c1nc2cc(Cl)ccc2c(=O)n1C)N(CCN(C)C)C(=O)Nc1ccc(Cl)c(Cl)c1.

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

The InChIKey is FDKJNBWTOPGGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24Cl3N5O2/c1-13(20-27-19-11-14(23)5-7-16(19)21(31)29(20)4)30(10-9-28(2)3)22(32)26-15-6-8-17(24)18(25)12-15/h5-8,11-13H,9-10H2,1-4H3,(H,26,32).

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

1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea has a molecular weight of 496.83 g/mol, XLogP of 5.05, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)ethyl]-3-(3,4-dichlorophenyl)-1-[2-(dimethylamino)ethyl]urea is sourced from PubChem (CID 42714963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).