1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol

C18H29F5N4O2 — CID 178126787

IUPAC1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol
SMILESC=CCF.CC.CCCc1ncnc(NCC(=O)N2CCC2)c1F.OC(F)(F)F
InChIInChI=1S/C12H17FN4O.C3H5F.C2H6.CHF3O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-2-3-4;1-2;2-1(3,4)5/h8H,2-7H2,1H3,(H,14,15,16);2H,1,3H2;1-2H3;5H
InChIKeyIDZUFOREOIVUCR-UHFFFAOYSA-N
MW428.45 g/mol
LogP3.88
Rot. Bonds6

About 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol

1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol (PubChem CID 178126787) has the molecular formula C18H29F5N4O2 and a molecular weight of 428.45 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol
PubChem CID178126787
Molecular FormulaC18H29F5N4O2
Molecular Weight428.45 g/mol
Exact Mass428.22
IUPAC Name1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol
SMILESC=CCF.CC.CCCc1ncnc(NCC(=O)N2CCC2)c1F.OC(F)(F)F
InChIInChI=1S/C12H17FN4O.C3H5F.C2H6.CHF3O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-2-3-4;1-2;2-1(3,4)5/h8H,2-7H2,1H3,(H,14,15,16);2H,1,3H2;1-2H3;5H
InChIKeyIDZUFOREOIVUCR-UHFFFAOYSA-N
XLogP3.88
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.45
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(6-Ethyl-5-fluoropyrimidin-4-yl)piperazin-2-one
CID 121020662
1-[1-(6-Ethyl-5-fluoropyrimidin-4-yl)azetidin-3-yl]-3-methylurea
CID 121537353
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
1,1-difluoroethanol;(2R)-2-[[6-(3-fluorobut-3-enyl)-2-methylpyrimidin-4-yl]amino]-1-(thiazetidin-2-yl)propan-1-one
CID 178126624
1-(Azetidin-1-yl)-2-[[6-[3-(difluoromethyl)but-3-enyl]-5-fluoropyrimidin-4-yl]amino]ethanone;1,1-difluoroethanol;methanol
CID 178126630
1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;methanol;(E)-pent-2-ene;trifluoro(methoxy)methane
CID 178126730
1-(Azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone
CID 178126737
(2R)-1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]propan-1-one;(E)-1,1-difluorobut-2-ene;trifluoromethanol
CID 178126765
(2R)-1-(azetidin-1-yl)-2-[(6-but-3-enylpyrimidin-4-yl)amino]propan-1-one;trifluoromethanol
CID 178126812

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol?
The IUPAC name of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol (CID 178126787) is 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol?
The canonical SMILES for 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol is C=CCF.CC.CCCc1ncnc(NCC(=O)N2CCC2)c1F.OC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol?
The InChIKey is IDZUFOREOIVUCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17FN4O.C3H5F.C2H6.CHF3O/c1-2-4-9-11(13)12(16-8-15-9)14-7-10(18)17-5-3-6-17;1-2-3-4;1-2;2-1(3,4)5/h8H,2-7H2,1H3,(H,14,15,16);2H,1,3H2;1-2H3;5H.
What are the key properties of 1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol?
1-(azetidin-1-yl)-2-[(5-fluoro-6-propylpyrimidin-4-yl)amino]ethanone;ethane;3-fluoroprop-1-ene;trifluoromethanol has a molecular weight of 428.45 g/mol, XLogP of 3.88, 6 rotatable bonds, 2 hydrogen bond donors, and 5 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;ethane;3-fluoroprop-1-ene;trifluoromethanol is sourced from PubChem (CID 178126787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).