(4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C22H20F4N6O2 — CID 118678226

IUPAC(4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCC#CCOc1cnc(C2=NCc3cc(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)cc3N2)cn1
InChIInChI=1S/C22H20F4N6O2/c1-3-4-5-33-18-11-28-16(10-29-18)19-30-9-12-6-14(23)13(7-15(12)31-19)21(2)8-17(22(24,25)26)34-20(27)32-21/h6-7,10-11,17H,5,8-9H2,1-2H3,(H2,27,32)(H,30,31)/t17-,21-/m0/s1
InChIKeyPUWQHUYNTPARTB-UWJYYQICSA-N
MW476.43 g/mol
LogP3.27
Rot. Bonds4

About (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118678226) has the molecular formula C22H20F4N6O2 and a molecular weight of 476.43 g/mol. Its IUPAC name is (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118678226
Molecular FormulaC22H20F4N6O2
Molecular Weight476.43 g/mol
Exact Mass476.16
IUPAC Name(4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESCC#CCOc1cnc(C2=NCc3cc(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)cc3N2)cn1
InChIInChI=1S/C22H20F4N6O2/c1-3-4-5-33-18-11-28-16(10-29-18)19-30-9-12-6-14(23)13(7-15(12)31-19)21(2)8-17(22(24,25)26)34-20(27)32-21/h6-7,10-11,17H,5,8-9H2,1-2H3,(H2,27,32)(H,30,31)/t17-,21-/m0/s1
InChIKeyPUWQHUYNTPARTB-UWJYYQICSA-N
XLogP3.27
TPSA107.01 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.43
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 118678226) is (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is CC#CCOc1cnc(C2=NCc3cc(F)c([C@]4(C)C[C@@H](C(F)(F)F)OC(N)=N4)cc3N2)cn1.
What is the InChIKey of (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is PUWQHUYNTPARTB-UWJYYQICSA-N. The full InChI is InChI=1S/C22H20F4N6O2/c1-3-4-5-33-18-11-28-16(10-29-18)19-30-9-12-6-14(23)13(7-15(12)31-19)21(2)8-17(22(24,25)26)34-20(27)32-21/h6-7,10-11,17H,5,8-9H2,1-2H3,(H2,27,32)(H,30,31)/t17-,21-/m0/s1.
What are the key properties of (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 476.43 g/mol, XLogP of 3.27, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-(5-but-2-ynoxypyrazin-2-yl)-6-fluoro-1,4-dihydroquinazolin-7-yl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118678226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).