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

C18H19F4N5O2 — CID 78108355

IUPAC3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESCOc1cccnc1Nc1ccc(F)c(C2(C)COC(C)(C(F)(F)F)C(N)=N2)n1
InChIInChI=1S/C18H19F4N5O2/c1-16(9-29-17(2,15(23)27-16)18(20,21)22)13-10(19)6-7-12(25-13)26-14-11(28-3)5-4-8-24-14/h4-8H,9H2,1-3H3,(H2,23,27)(H,24,25,26)
InChIKeyMLQXAUFWLNAFMN-UHFFFAOYSA-N
MW413.38 g/mol
LogP3.29
Rot. Bonds4

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

3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (PubChem CID 78108355) has the molecular formula C18H19F4N5O2 and a molecular weight of 413.38 g/mol. Its IUPAC name is 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.

Molecular Properties

Compound Name3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
PubChem CID78108355
Molecular FormulaC18H19F4N5O2
Molecular Weight413.38 g/mol
Exact Mass413.15
IUPAC Name3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine
SMILESCOc1cccnc1Nc1ccc(F)c(C2(C)COC(C)(C(F)(F)F)C(N)=N2)n1
InChIInChI=1S/C18H19F4N5O2/c1-16(9-29-17(2,15(23)27-16)18(20,21)22)13-10(19)6-7-12(25-13)26-14-11(28-3)5-4-8-24-14/h4-8H,9H2,1-3H3,(H2,23,27)(H,24,25,26)
InChIKeyMLQXAUFWLNAFMN-UHFFFAOYSA-N
XLogP3.29
TPSA94.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.38
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The IUPAC name of 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine (CID 78108355) is 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine.
What is the SMILES notation for 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The canonical SMILES for 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is COc1cccnc1Nc1ccc(F)c(C2(C)COC(C)(C(F)(F)F)C(N)=N2)n1.
What is the InChIKey of 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
The InChIKey is MLQXAUFWLNAFMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19F4N5O2/c1-16(9-29-17(2,15(23)27-16)18(20,21)22)13-10(19)6-7-12(25-13)26-14-11(28-3)5-4-8-24-14/h4-8H,9H2,1-3H3,(H2,23,27)(H,24,25,26).
What are the key properties of 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine?
3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine has a molecular weight of 413.38 g/mol, XLogP of 3.29, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-fluoro-6-[(3-methoxy-2-pyridinyl)amino]-2-pyridinyl]-3,6-dimethyl-6-(trifluoromethyl)-2H-1,4-oxazin-5-amine is sourced from PubChem (CID 78108355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).