(3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C21H17F7N6O — CID 71550222

About (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 71550222) has the molecular formula C21H17F7N6O and a molecular weight of 502.39 g/mol. Its IUPAC name is (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

• Compound Name: (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
• PubChem CID: 71550222
• Molecular Formula: C21H17F7N6O
• Molecular Weight: 502.39 g/mol
• Exact Mass: 502.14
• IUPAC Name: (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
• SMILES: C[C@@]1(c2cc(Nc3ncnc4cc(C(F)(F)F)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1
• InChI: InChI=1S/C21H17F7N6O/c1-18(8-35-19(2,17(29)34-18)21(26,27)28)12-6-11(3-4-13(12)22)33-16-15-14(31-9-32-16)5-10(7-30-15)20(23,24)25/h3-7,9H,8H2,1-2H3,(H2,29,34)(H,31,32,33)/t18-,19+/m0/s1
• InChIKey: YVWNIBGRPWQPFV-RBUKOAKNSA-N
• XLogP: 4.85
• TPSA: 98.31 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	502.39
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

The IUPAC name of (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 71550222) is (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

What is the SMILES notation for (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

The canonical SMILES for (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is C[C@@]1(c2cc(Nc3ncnc4cc(C(F)(F)F)cnc34)ccc2F)CO[C@@](C)(C(F)(F)F)C(N)=N1.

What is the InChIKey of (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

The InChIKey is YVWNIBGRPWQPFV-RBUKOAKNSA-N. The full InChI is InChI=1S/C21H17F7N6O/c1-18(8-35-19(2,17(29)34-18)21(26,27)28)12-6-11(3-4-13(12)22)33-16-15-14(31-9-32-16)5-10(7-30-15)20(23,24)25/h3-7,9H,8H2,1-2H3,(H2,29,34)(H,31,32,33)/t18-,19+/m0/s1.

What are the key properties of (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?

(3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 502.39 g/mol, XLogP of 4.85, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3R,6R)-3-[2-fluoro-5-[[7-(trifluoromethyl)pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 71550222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).