2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide

C19H15F3N4O3 — CID 171497525

About 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide

2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide (PubChem CID 171497525) has the molecular formula C19H15F3N4O3 and a molecular weight of 404.35 g/mol. Its IUPAC name is 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide
• PubChem CID: 171497525
• Molecular Formula: C19H15F3N4O3
• Molecular Weight: 404.35 g/mol
• Exact Mass: 404.11
• IUPAC Name: 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide
• SMILES: N#Cc1c(F)ccc2c1CN(CC(=O)N[C@@H](CO)c1ccc(F)cc1F)C(=O)N2
• InChI: InChI=1S/C19H15F3N4O3/c20-10-1-2-11(15(22)5-10)17(9-27)24-18(28)8-26-7-13-12(6-23)14(21)3-4-16(13)25-19(26)29/h1-5,17,27H,7-9H2,(H,24,28)(H,25,29)/t17-/m0/s1
• InChIKey: WKINNRPAYYEDPG-KRWDZBQOSA-N
• XLogP: 2.17
• TPSA: 105.46 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	404.35
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide?

The IUPAC name of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide (CID 171497525) is 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide.

What is the SMILES notation for 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide?

The canonical SMILES for 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide is N#Cc1c(F)ccc2c1CN(CC(=O)N[C@@H](CO)c1ccc(F)cc1F)C(=O)N2.

What is the InChIKey of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide?

The InChIKey is WKINNRPAYYEDPG-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H15F3N4O3/c20-10-1-2-11(15(22)5-10)17(9-27)24-18(28)8-26-7-13-12(6-23)14(21)3-4-16(13)25-19(26)29/h1-5,17,27H,7-9H2,(H,24,28)(H,25,29)/t17-/m0/s1.

What are the key properties of 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide?

2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide has a molecular weight of 404.35 g/mol, XLogP of 2.17, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5-cyano-6-fluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1R)-1-(2,4-difluorophenyl)-2-hydroxyethyl]acetamide is sourced from PubChem (CID 171497525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).