[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

C20H19ClN5O2+ — CID 135808343

About [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (PubChem CID 135808343) has the molecular formula C20H19ClN5O2+ and a molecular weight of 396.86 g/mol. Its IUPAC name is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

Molecular Properties

• Compound Name: [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• PubChem CID: 135808343
• Molecular Formula: C20H19ClN5O2+
• Molecular Weight: 396.86 g/mol
• Exact Mass: 396.12
• IUPAC Name: [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium
• SMILES: CC[NH+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C20H18ClN5O2/c1-2-26(11-18-23-16-6-4-3-5-15(16)20(28)25-18)12-19(27)24-17-9-14(21)8-7-13(17)10-22/h3-9H,2,11-12H2,1H3,(H,24,27)(H,23,25,28)/p+1
• InChIKey: YNXKVYHBRUNXCY-UHFFFAOYSA-O
• XLogP: 1.49
• TPSA: 103.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	396.86
LogP ≤ 5	1.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The IUPAC name of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium (CID 135808343) is [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium.

What is the SMILES notation for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The canonical SMILES for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is CC[NH+](CC(=O)Nc1cc(Cl)ccc1C#N)Cc1nc2ccccc2c(=O)[nH]1.

What is the InChIKey of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

The InChIKey is YNXKVYHBRUNXCY-UHFFFAOYSA-O. The full InChI is InChI=1S/C20H18ClN5O2/c1-2-26(11-18-23-16-6-4-3-5-15(16)20(28)25-18)12-19(27)24-17-9-14(21)8-7-13(17)10-22/h3-9H,2,11-12H2,1H3,(H,24,27)(H,23,25,28)/p+1.

What are the key properties of [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium?

[2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium has a molecular weight of 396.86 g/mol, XLogP of 1.49, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-cyanoanilino)-2-oxoethyl]-ethyl-[(4-oxo-3H-quinazolin-2-yl)methyl]azanium is sourced from PubChem (CID 135808343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).