1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane

C20H34F4N4O3 — CID 178126730

IUPAC1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane
SMILESC/C=C/CC.CCCc1ncnc(NCC(=O)N2CCC2)c1F.CO.COC(F)(F)F
InChIInChI=1S/C12H17FN4O.C5H10.C2H3F3O.CH4O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-3-5-4-2;1-6-2(3,4)5;1-2/h8H,2-7H2,1H3,(H,14,15,16);3,5H,4H2,1-2H3;1H3;2H,1H3/b;5-3+;;
InChIKeyKIZGVHPDQXVNDY-WBFLYLAESA-N
MW454.51 g/mol
LogP3.95
Rot. Bonds6

About 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane

1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane (PubChem CID 178126730) has the molecular formula C20H34F4N4O3 and a molecular weight of 454.51 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane
PubChem CID178126730
Molecular FormulaC20H34F4N4O3
Molecular Weight454.51 g/mol
Exact Mass454.26
IUPAC Name1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane
SMILESC/C=C/CC.CCCc1ncnc(NCC(=O)N2CCC2)c1F.CO.COC(F)(F)F
InChIInChI=1S/C12H17FN4O.C5H10.C2H3F3O.CH4O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-3-5-4-2;1-6-2(3,4)5;1-2/h8H,2-7H2,1H3,(H,14,15,16);3,5H,4H2,1-2H3;1H3;2H,1H3/b;5-3+;;
InChIKeyKIZGVHPDQXVNDY-WBFLYLAESA-N
XLogP3.95
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 53.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(Azetidin-1-yl)-2-[(6-ethyl-5-fluoropyrimidin-4-yl)amino]ethanone;ethane;trifluoro(methoxy)methane
CID 178126452
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;1-(difluoromethyl)-2-methylcyclopropane;trifluoromethanol
CID 178126589
(2R)-1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]propan-1-one;trifluoromethanol
CID 178126594
1-(Azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol
CID 178126630
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol
CID 178126765
1-(Azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol
CID 178126787
(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
CID 178126812
1-(Azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
CID 178126942
1-(Azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;3-fluoroprop-1-ene;trifluoro(methoxy)methane
CID 178126980
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;ethene;trifluoromethanol
CID 178127059
(2R)-1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-pent-2-ene;trifluoromethanol
CID 178127069

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane?
The IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane (CID 178126730) is 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane?
The canonical SMILES for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane is C/C=C/CC.CCCc1ncnc(NCC(=O)N2CCC2)c1F.CO.COC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane?
The InChIKey is KIZGVHPDQXVNDY-WBFLYLAESA-N. The full InChI is InChI=1S/C12H17FN4O.C5H10.C2H3F3O.CH4O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-3-5-4-2;1-6-2(3,4)5;1-2/h8H,2-7H2,1H3,(H,14,15,16);3,5H,4H2,1-2H3;1H3;2H,1H3/b;5-3+;;.
What are the key properties of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane?
1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane has a molecular weight of 454.51 g/mol, XLogP of 3.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane is sourced from PubChem (CID 178126730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).