(4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

C19H15F4N5O2 — CID 118625845

IUPAC(4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4ccncn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H15F4N5O2/c1-18(8-16(19(21,22)23)29-17(24)27-18)11-6-10(2-3-12(11)20)15-7-14(28-30-15)13-4-5-25-9-26-13/h2-7,9,16H,8H2,1H3,(H2,24,27)/t16-,18-/m0/s1
InChIKeyHRRSPZNJBVCLRI-WMZOPIPTSA-N
MW421.35 g/mol
LogP3.82
Rot. Bonds3

About (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine

(4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118625845) has the molecular formula C19H15F4N5O2 and a molecular weight of 421.35 g/mol. Its IUPAC name is (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118625845
Molecular FormulaC19H15F4N5O2
Molecular Weight421.35 g/mol
Exact Mass421.12
IUPAC Name(4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4ccncn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H15F4N5O2/c1-18(8-16(19(21,22)23)29-17(24)27-18)11-6-10(2-3-12(11)20)15-7-14(28-30-15)13-4-5-25-9-26-13/h2-7,9,16H,8H2,1H3,(H2,24,27)/t16-,18-/m0/s1
InChIKeyHRRSPZNJBVCLRI-WMZOPIPTSA-N
XLogP3.82
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.35
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 118625845) is (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(-c3cc(-c4ccncn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is HRRSPZNJBVCLRI-WMZOPIPTSA-N. The full InChI is InChI=1S/C19H15F4N5O2/c1-18(8-16(19(21,22)23)29-17(24)27-18)11-6-10(2-3-12(11)20)15-7-14(28-30-15)13-4-5-25-9-26-13/h2-7,9,16H,8H2,1H3,(H2,24,27)/t16-,18-/m0/s1.
What are the key properties of (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 421.35 g/mol, XLogP of 3.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[2-fluoro-5-(3-pyrimidin-4-yl-1,2-oxazol-5-yl)phenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118625845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).