(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

C19H20F4N4O2 — CID 71550223

IUPAC(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESCOc1cccnc1Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIInChI=1S/C19H20F4N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)12-9-11(6-7-13(12)20)26-15-14(28-3)5-4-8-25-15/h4-9H,10H2,1-3H3,(H2,24,27)(H,25,26)/t17-,18+/m0/s1
InChIKeyQYOZAFLHUMEJQT-ZWKOTPCHSA-N
MW412.39 g/mol
LogP3.90
Rot. Bonds4

About (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine

(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 71550223) has the molecular formula C19H20F4N4O2 and a molecular weight of 412.39 g/mol. Its IUPAC name is (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID71550223
Molecular FormulaC19H20F4N4O2
Molecular Weight412.39 g/mol
Exact Mass412.15
IUPAC Name(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESCOc1cccnc1Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1
InChIInChI=1S/C19H20F4N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)12-9-11(6-7-13(12)20)26-15-14(28-3)5-4-8-25-15/h4-9H,10H2,1-3H3,(H2,24,27)(H,25,26)/t17-,18+/m0/s1
InChIKeyQYOZAFLHUMEJQT-ZWKOTPCHSA-N
XLogP3.90
TPSA81.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.39
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 71550223) is (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)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-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is COc1cccnc1Nc1ccc(F)c([C@]2(C)CO[C@@](C)(C(F)(F)F)C(N)=N2)c1.
What is the InChIKey of (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is QYOZAFLHUMEJQT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C19H20F4N4O2/c1-17(10-29-18(2,16(24)27-17)19(21,22)23)12-9-11(6-7-13(12)20)26-15-14(28-3)5-4-8-25-15/h4-9H,10H2,1-3H3,(H2,24,27)(H,25,26)/t17-,18+/m0/s1.
What are the key properties of (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
(3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 412.39 g/mol, XLogP of 3.90, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,6R)-3-[2-fluoro-5-[(3-methoxy-2-pyridinyl)amino]phenyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 71550223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).