(3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate

C21H20F4N6O4 — CID 118193171

About (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate

(3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate (PubChem CID 118193171) has the molecular formula C21H20F4N6O4 and a molecular weight of 496.42 g/mol. Its IUPAC name is (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate.

Molecular Properties

• Compound Name: (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
• PubChem CID: 118193171
• Molecular Formula: C21H20F4N6O4
• Molecular Weight: 496.42 g/mol
• Exact Mass: 496.15
• IUPAC Name: (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate
• SMILES: C#CCOc1cnc(OC(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(N)n1
• InChI: InChI=1S/C21H20F4N6O4/c1-4-7-33-14-9-28-16(15(26)30-14)35-18(32)29-11-5-6-13(22)12(8-11)19(2)10-34-20(3,17(27)31-19)21(23,24)25/h1,5-6,8-9H,7,10H2,2-3H3,(H2,26,30)(H2,27,31)(H,29,32)/t19-,20+/m0/s1
• InChIKey: YYMOMBNUFCNPKP-VQTJNVASSA-N
• XLogP: 2.74
• TPSA: 146.97 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.42
LogP ≤ 5	2.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

The IUPAC name of (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate (CID 118193171) is (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate.

What is the SMILES notation for (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

The canonical SMILES for (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate is C#CCOc1cnc(OC(=O)Nc2ccc(F)c([C@]3(C)CO[C@@](C)(C(F)(F)F)C(N)=N3)c2)c(N)n1.

What is the InChIKey of (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

The InChIKey is YYMOMBNUFCNPKP-VQTJNVASSA-N. The full InChI is InChI=1S/C21H20F4N6O4/c1-4-7-33-14-9-28-16(15(26)30-14)35-18(32)29-11-5-6-13(22)12(8-11)19(2)10-34-20(3,17(27)31-19)21(23,24)25/h1,5-6,8-9H,7,10H2,2-3H3,(H2,26,30)(H2,27,31)(H,29,32)/t19-,20+/m0/s1.

What are the key properties of (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate?

(3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate has a molecular weight of 496.42 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (3-amino-5-prop-2-ynoxypyrazin-2-yl) N-[3-[(3R,6R)-5-amino-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-3-yl]-4-fluorophenyl]carbamate is sourced from PubChem (CID 118193171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).