8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

C26H25F2N5O — CID 158067299

About 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine

8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (PubChem CID 158067299) has the molecular formula C26H25F2N5O and a molecular weight of 461.52 g/mol. Its IUPAC name is 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

Molecular Properties

• Compound Name: 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• PubChem CID: 158067299
• Molecular Formula: C26H25F2N5O
• Molecular Weight: 461.52 g/mol
• Exact Mass: 461.20
• IUPAC Name: 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine
• SMILES: CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(-c5cn(C)cn5)cc4)ncc3F)cc21
• InChI: InChI=1S/C26H25F2N5O/c1-16(2)33-8-9-34-26-20(27)11-19(12-23(26)33)25-21(28)13-29-24(31-25)10-17-4-6-18(7-5-17)22-14-32(3)15-30-22/h4-7,11-16H,8-10H2,1-3H3
• InChIKey: FLJTWCQFTIZVCK-UHFFFAOYSA-N
• XLogP: 5.02
• TPSA: 56.07 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.52
LogP ≤ 5	5.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The IUPAC name of 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine (CID 158067299) is 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine.

What is the SMILES notation for 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The canonical SMILES for 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is CC(C)N1CCOc2c(F)cc(-c3nc(Cc4ccc(-c5cn(C)cn5)cc4)ncc3F)cc21.

What is the InChIKey of 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

The InChIKey is FLJTWCQFTIZVCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F2N5O/c1-16(2)33-8-9-34-26-20(27)11-19(12-23(26)33)25-21(28)13-29-24(31-25)10-17-4-6-18(7-5-17)22-14-32(3)15-30-22/h4-7,11-16H,8-10H2,1-3H3.

What are the key properties of 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine?

8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine has a molecular weight of 461.52 g/mol, XLogP of 5.02, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 8-fluoro-6-[5-fluoro-2-[[4-(1-methylimidazol-4-yl)phenyl]methyl]pyrimidin-4-yl]-4-propan-2-yl-2,3-dihydro-1,4-benzoxazine is sourced from PubChem (CID 158067299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).