5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile

C24H19F2N7O — CID 118237949

About 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile

5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile (PubChem CID 118237949) has the molecular formula C24H19F2N7O and a molecular weight of 459.46 g/mol. Its IUPAC name is 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile.

Molecular Properties

• Compound Name: 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
• PubChem CID: 118237949
• Molecular Formula: C24H19F2N7O
• Molecular Weight: 459.46 g/mol
• Exact Mass: 459.16
• IUPAC Name: 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile
• SMILES: Cc1cn(-c2ccc(Nc3ncc4c(n3)N(C)C(c3cc(F)cc(F)c3)CO4)cc2C#N)cn1
• InChI: InChI=1S/C24H19F2N7O/c1-14-11-33(13-29-14)20-4-3-19(7-16(20)9-27)30-24-28-10-22-23(31-24)32(2)21(12-34-22)15-5-17(25)8-18(26)6-15/h3-8,10-11,13,21H,12H2,1-2H3,(H,28,30,31)
• InChIKey: VJQQMVKABVTBGY-UHFFFAOYSA-N
• XLogP: 4.43
• TPSA: 91.89 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	459.46
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?

The IUPAC name of 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile (CID 118237949) is 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile.

What is the SMILES notation for 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?

The canonical SMILES for 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile is Cc1cn(-c2ccc(Nc3ncc4c(n3)N(C)C(c3cc(F)cc(F)c3)CO4)cc2C#N)cn1.

What is the InChIKey of 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?

The InChIKey is VJQQMVKABVTBGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F2N7O/c1-14-11-33(13-29-14)20-4-3-19(7-16(20)9-27)30-24-28-10-22-23(31-24)32(2)21(12-34-22)15-5-17(25)8-18(26)6-15/h3-8,10-11,13,21H,12H2,1-2H3,(H,28,30,31).

What are the key properties of 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile?

5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile has a molecular weight of 459.46 g/mol, XLogP of 4.43, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[7-(3,5-difluorophenyl)-8-methyl-6,7-dihydropyrimido[5,4-b][1,4]oxazin-2-yl]amino]-2-(4-methylimidazol-1-yl)benzonitrile is sourced from PubChem (CID 118237949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).