1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol

C15H21F3N4O3 — CID 178126842

IUPAC1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1cc(C2CCOCC2)ncn1)N1CCC1.OC(F)(F)F
InChIInChI=1S/C14H20N4O2.CHF3O/c19-14(18-4-1-5-18)9-15-13-8-12(16-10-17-13)11-2-6-20-7-3-11;2-1(3,4)5/h8,10-11H,1-7,9H2,(H,15,16,17);5H
InChIKeyXSIXKMVCRUZSFI-UHFFFAOYSA-N
MW362.35 g/mol
LogP1.51
Rot. Bonds4

About 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol

1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol (PubChem CID 178126842) has the molecular formula C15H21F3N4O3 and a molecular weight of 362.35 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
PubChem CID178126842
Molecular FormulaC15H21F3N4O3
Molecular Weight362.35 g/mol
Exact Mass362.16
IUPAC Name1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1cc(C2CCOCC2)ncn1)N1CCC1.OC(F)(F)F
InChIInChI=1S/C14H20N4O2.CHF3O/c19-14(18-4-1-5-18)9-15-13-8-12(16-10-17-13)11-2-6-20-7-3-11;2-1(3,4)5/h8,10-11H,1-7,9H2,(H,15,16,17);5H
InChIKeyXSIXKMVCRUZSFI-UHFFFAOYSA-N
XLogP1.51
TPSA87.58 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.35
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

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1-(2-{[6-(3-Hydroxycyclobutyl)pyrimidin-4-YL]amino}ethyl)imidazolidin-2-one
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N-(2-{[6-(3-Hydroxycyclobutyl)pyrimidin-4-YL]amino}ethyl)acetamide
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N~1~-butyl-N~2~-[6-(3-hydroxycyclobutyl)pyrimidin-4-yl]-N~2~-methylglycinamide
CID 91792104
N-{trans-3-[6-(methylamino)pyrimidin-4-yl]cyclobutyl}-2-(4-methylpiperidin-1-yl)acetamide
CID 91798280
4-[2-(3-hydroxyazetidin-1-yl)-6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]piperazin-2-one
CID 125178368
N-methyl-N-[2-[[6-[(3R)-oxolan-3-yl]pyrimidin-4-yl]amino]ethyl]-2-(2-oxopiperidin-1-yl)acetamide
CID 126448646
(2R)-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]propan-1-one
CID 178126484

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The IUPAC name of 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol (CID 178126842) is 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol is O=C(CNc1cc(C2CCOCC2)ncn1)N1CCC1.OC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The InChIKey is XSIXKMVCRUZSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O2.CHF3O/c19-14(18-4-1-5-18)9-15-13-8-12(16-10-17-13)11-2-6-20-7-3-11;2-1(3,4)5/h8,10-11H,1-7,9H2,(H,15,16,17);5H.
What are the key properties of 1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
1-(azetidin-1-yl)-2-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol has a molecular weight of 362.35 g/mol, XLogP of 1.51, 4 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-[[6-(oxan-4-yl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol is sourced from PubChem (CID 178126842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).