butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C23H28ClN4O2+ — CID 135809129

About butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135809129) has the molecular formula C23H28ClN4O2+ and a molecular weight of 427.96 g/mol. Its IUPAC name is butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135809129
• Molecular Formula: C23H28ClN4O2+
• Molecular Weight: 427.96 g/mol
• Exact Mass: 427.19
• IUPAC Name: butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CCCC[NH+](CC(=O)Nc1c(C)cc(C)cc1Cl)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C23H27ClN4O2/c1-4-5-10-28(13-20-25-19-9-7-6-8-17(19)23(30)26-20)14-21(29)27-22-16(3)11-15(2)12-18(22)24/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,27,29)(H,25,26,30)/p+1
• InChIKey: JYXPSKXILDQCBC-UHFFFAOYSA-O
• XLogP: 3.02
• TPSA: 79.29 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	427.96
LogP ≤ 5	3.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135809129) is butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CCCC[NH+](CC(=O)Nc1c(C)cc(C)cc1Cl)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is JYXPSKXILDQCBC-UHFFFAOYSA-O. The full InChI is InChI=1S/C23H27ClN4O2/c1-4-5-10-28(13-20-25-19-9-7-6-8-17(19)23(30)26-20)14-21(29)27-22-16(3)11-15(2)12-18(22)24/h6-9,11-12H,4-5,10,13-14H2,1-3H3,(H,27,29)(H,25,26,30)/p+1.

What are the key properties of butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 427.96 g/mol, XLogP of 3.02, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for butyl-[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135809129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).