(4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine

C17H16F4N4O — CID 136992950

IUPAC(4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
SMILESC/N=C1/N[C@](C)(c2cc(-c3cncnc3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H16F4N4O/c1-16(6-14(17(19,20)21)26-15(22-2)25-16)12-5-10(3-4-13(12)18)11-7-23-9-24-8-11/h3-5,7-9,14H,6H2,1-2H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyYBVWTPMRJLQBMS-HOCLYGCPSA-N
MW368.33 g/mol
LogP3.42
Rot. Bonds2

About (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine

(4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine (PubChem CID 136992950) has the molecular formula C17H16F4N4O and a molecular weight of 368.33 g/mol. Its IUPAC name is (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine.

Molecular Properties

Compound Name(4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
PubChem CID136992950
Molecular FormulaC17H16F4N4O
Molecular Weight368.33 g/mol
Exact Mass368.13
IUPAC Name(4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine
SMILESC/N=C1/N[C@](C)(c2cc(-c3cncnc3)ccc2F)C[C@@H](C(F)(F)F)O1
InChIInChI=1S/C17H16F4N4O/c1-16(6-14(17(19,20)21)26-15(22-2)25-16)12-5-10(3-4-13(12)18)11-7-23-9-24-8-11/h3-5,7-9,14H,6H2,1-2H3,(H,22,25)/t14-,16-/m0/s1
InChIKeyYBVWTPMRJLQBMS-HOCLYGCPSA-N
XLogP3.42
TPSA59.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.33
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

5-Methyl-5-(3-pyrimidin-5-ylphenyl)-2,6-dihydro-1,4-oxazin-3-amine
CID 54761047
4-(2-Fluoro-5-pyrimidin-5-ylphenyl)-4-methyl-1,9-dioxa-3-azaspiro[5.5]undec-2-en-2-amine
CID 89811604
(4S,6S)-4-[2-fluoro-5-[(3-fluoropyridin-2-yl)amino]phenyl]-4-(fluoromethyl)-6-(trifluoromethyl)-5,6-dihydro-1,3-oxazin-2-amine
CID 90372859
(3aS,7aR)-7a-(3-pyrimidin-5-ylphenyl)-1,2,3a,4,6,7-hexahydropyrano[4,3-d][1,3]oxazol-2-amine
CID 71710913
5-{[2-(3-fluorobenzyl)-4-morpholinyl]methyl}-N-propyl-2-pyrimidinamine
CID 56872108
N-[(4-fluorophenyl)methyl]-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 16673141
N-[(2-fluorophenyl)methyl]-N-[(2-methoxypyrimidin-5-yl)methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 16673148
N-[(2-fluorophenyl)methyl]-N-[[2-(2-methoxyethyl)pyrimidin-5-yl]methyl]-2,2,6,6-tetramethylpiperidin-4-amine
CID 16673149
1-(3-fluorophenyl)-N-[(2-morpholin-4-ylpyrimidin-5-yl)methyl]cyclopropan-1-amine
CID 16676309
N-[3-(1-benzylpiperidin-4-yl)oxypropyl]-5-fluoropyrimidin-2-amine
CID 75513885
2-[(3S,4S)-3-benzyl-4-methoxypiperidin-1-yl]-5-fluoropyrimidine
CID 97474403
1-[5-[4-(Aminomethyl)-3-(trifluoromethyl)phenyl]pyrimidin-2-yl]piperidin-4-ol
CID 132396521

Frequently Asked Questions

What is the IUPAC name of (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
The IUPAC name of (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine (CID 136992950) is (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine.
What is the SMILES notation for (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
The canonical SMILES for (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine is C/N=C1/N[C@](C)(c2cc(-c3cncnc3)ccc2F)C[C@@H](C(F)(F)F)O1.
What is the InChIKey of (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
The InChIKey is YBVWTPMRJLQBMS-HOCLYGCPSA-N. The full InChI is InChI=1S/C17H16F4N4O/c1-16(6-14(17(19,20)21)26-15(22-2)25-16)12-5-10(3-4-13(12)18)11-7-23-9-24-8-11/h3-5,7-9,14H,6H2,1-2H3,(H,22,25)/t14-,16-/m0/s1.
What are the key properties of (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine?
(4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine has a molecular weight of 368.33 g/mol, XLogP of 3.42, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,6S)-4-(2-fluoro-5-pyrimidin-5-ylphenyl)-N,4-dimethyl-6-(trifluoromethyl)-1,3-oxazinan-2-imine is sourced from PubChem (CID 136992950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).