(4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C20H17F5N6O2 — CID 90373214

About (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 90373214) has the molecular formula C20H17F5N6O2 and a molecular weight of 468.39 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

• Compound Name: (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• PubChem CID: 90373214
• Molecular Formula: C20H17F5N6O2
• Molecular Weight: 468.39 g/mol
• Exact Mass: 468.13
• IUPAC Name: (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
• SMILES: COc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncnc2c1
• InChI: InChI=1S/C20H17F5N6O2/c1-32-11-5-14-16(27-7-11)17(29-9-28-14)30-10-2-3-13(22)12(4-10)19(8-21)6-15(20(23,24)25)33-18(26)31-19/h2-5,7,9,15H,6,8H2,1H3,(H2,26,31)(H,28,29,30)/t15-,19+/m0/s1
• InChIKey: YCEXVDPBJXUFCT-HNAYVOBHSA-N
• XLogP: 3.75
• TPSA: 107.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	468.39
LogP ≤ 5	3.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The IUPAC name of (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 90373214) is (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The canonical SMILES for (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is COc1cnc2c(Nc3ccc(F)c([C@]4(CF)C[C@@H](C(F)(F)F)OC(N)=N4)c3)ncnc2c1.

What is the InChIKey of (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

The InChIKey is YCEXVDPBJXUFCT-HNAYVOBHSA-N. The full InChI is InChI=1S/C20H17F5N6O2/c1-32-11-5-14-16(27-7-11)17(29-9-28-14)30-10-2-3-13(22)12(4-10)19(8-21)6-15(20(23,24)25)33-18(26)31-19/h2-5,7,9,15H,6,8H2,1H3,(H2,26,31)(H,28,29,30)/t15-,19+/m0/s1.

What are the key properties of (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?

(4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 468.39 g/mol, XLogP of 3.75, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,6S)-4-[2-fluoro-5-[(7-methoxypyrido[3,2-d]pyrimidin-4-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 90373214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).