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

C19H14ClF4N5O2 — CID 118625712

IUPAC(4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H14ClF4N5O2/c1-18(6-15(19(22,23)24)30-17(25)28-18)11-4-9(2-3-12(11)21)14-5-13(29-31-14)16-26-7-10(20)8-27-16/h2-5,7-8,15H,6H2,1H3,(H2,25,28)/t15-,18-/m0/s1
InChIKeyYEDLLXUANOBLKH-YJBOKZPZSA-N
MW455.80 g/mol
LogP4.47
Rot. Bonds3

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

(4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (PubChem CID 118625712) has the molecular formula C19H14ClF4N5O2 and a molecular weight of 455.80 g/mol. Its IUPAC name is (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.

Molecular Properties

Compound Name(4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
PubChem CID118625712
Molecular FormulaC19H14ClF4N5O2
Molecular Weight455.80 g/mol
Exact Mass455.08
IUPAC Name(4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
SMILESC[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1
InChIInChI=1S/C19H14ClF4N5O2/c1-18(6-15(19(22,23)24)30-17(25)28-18)11-4-9(2-3-12(11)21)14-5-13(29-31-14)16-26-7-10(20)8-27-16/h2-5,7-8,15H,6H2,1H3,(H2,25,28)/t15-,18-/m0/s1
InChIKeyYEDLLXUANOBLKH-YJBOKZPZSA-N
XLogP4.47
TPSA99.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.80
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The IUPAC name of (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine (CID 118625712) is (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine.
What is the SMILES notation for (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The canonical SMILES for (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is C[C@@]1(c2cc(-c3cc(-c4ncc(Cl)cn4)no3)ccc2F)C[C@@H](C(F)(F)F)OC(N)=N1.
What is the InChIKey of (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
The InChIKey is YEDLLXUANOBLKH-YJBOKZPZSA-N. The full InChI is InChI=1S/C19H14ClF4N5O2/c1-18(6-15(19(22,23)24)30-17(25)28-18)11-4-9(2-3-12(11)21)14-5-13(29-31-14)16-26-7-10(20)8-27-16/h2-5,7-8,15H,6H2,1H3,(H2,25,28)/t15-,18-/m0/s1.
What are the key properties of (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine?
(4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine has a molecular weight of 455.80 g/mol, XLogP of 4.47, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-[5-[3-(5-chloropyrimidin-2-yl)-1,2-oxazol-5-yl]-2-fluorophenyl]-4-methyl-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine is sourced from PubChem (CID 118625712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).