2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide

C17H16F3N5O2 — CID 171496860

About 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide

2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide (PubChem CID 171496860) has the molecular formula C17H16F3N5O2 and a molecular weight of 379.34 g/mol. Its IUPAC name is 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide.

Molecular Properties

• Compound Name: 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide
• PubChem CID: 171496860
• Molecular Formula: C17H16F3N5O2
• Molecular Weight: 379.34 g/mol
• Exact Mass: 379.13
• IUPAC Name: 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide
• SMILES: Cc1ncnc([C@H](C)NC(=O)CN2Cc3c(ccc(F)c3F)NC2=O)c1F
• InChI: InChI=1S/C17H16F3N5O2/c1-8-14(19)16(22-7-21-8)9(2)23-13(26)6-25-5-10-12(24-17(25)27)4-3-11(18)15(10)20/h3-4,7,9H,5-6H2,1-2H3,(H,23,26)(H,24,27)/t9-/m0/s1
• InChIKey: QZJDMBMGPLSBSP-VIFPVBQESA-N
• XLogP: 2.43
• TPSA: 87.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	379.34
LogP ≤ 5	2.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide?

The IUPAC name of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide (CID 171496860) is 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide.

What is the SMILES notation for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide?

The canonical SMILES for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide is Cc1ncnc([C@H](C)NC(=O)CN2Cc3c(ccc(F)c3F)NC2=O)c1F.

What is the InChIKey of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide?

The InChIKey is QZJDMBMGPLSBSP-VIFPVBQESA-N. The full InChI is InChI=1S/C17H16F3N5O2/c1-8-14(19)16(22-7-21-8)9(2)23-13(26)6-25-5-10-12(24-17(25)27)4-3-11(18)15(10)20/h3-4,7,9H,5-6H2,1-2H3,(H,23,26)(H,24,27)/t9-/m0/s1.

What are the key properties of 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide?

2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide has a molecular weight of 379.34 g/mol, XLogP of 2.43, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(5,6-difluoro-2-oxo-1,4-dihydroquinazolin-3-yl)-N-[(1S)-1-(5-fluoro-6-methylpyrimidin-4-yl)ethyl]acetamide is sourced from PubChem (CID 171496860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).