1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol

C14H17F5N4O2 — CID 178126942

IUPAC1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1cc(C2CC(F)(F)C2)ncn1)N1CCC1.OC(F)(F)F
InChIInChI=1S/C13H16F2N4O.CHF3O/c14-13(15)5-9(6-13)10-4-11(18-8-17-10)16-7-12(20)19-2-1-3-19;2-1(3,4)5/h4,8-9H,1-3,5-7H2,(H,16,17,18);5H
InChIKeyJMDSESREFPSDBS-UHFFFAOYSA-N
MW368.31 g/mol
LogP2.13
Rot. Bonds4

About 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol

1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol (PubChem CID 178126942) has the molecular formula C14H17F5N4O2 and a molecular weight of 368.31 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
PubChem CID178126942
Molecular FormulaC14H17F5N4O2
Molecular Weight368.31 g/mol
Exact Mass368.13
IUPAC Name1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
SMILESO=C(CNc1cc(C2CC(F)(F)C2)ncn1)N1CCC1.OC(F)(F)F
InChIInChI=1S/C13H16F2N4O.CHF3O/c14-13(15)5-9(6-13)10-4-11(18-8-17-10)16-7-12(20)19-2-1-3-19;2-1(3,4)5/h4,8-9H,1-3,5-7H2,(H,16,17,18);5H
InChIKeyJMDSESREFPSDBS-UHFFFAOYSA-N
XLogP2.13
TPSA78.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.31
LogP ≤ 52.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol with MolForge

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Related Compounds

6-cyclopropyl-N-{rel-(3R,4S)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine dihydrochloride
CID 72877336
1-(6-cyclopropylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 76146836
4-{[6-(cis-3-aminocyclobutyl)pyrimidin-4-yl]amino}-N,N-dimethylbutanamide
CID 91769461
N-(2-{[6-(3-Hydroxycyclobutyl)pyrimidin-4-YL]amino}ethyl)acetamide
CID 91786630
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
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126448
1-(azetidin-1-yl)-2-[(6-propylpyrimidin-4-yl)amino]ethanone;(E)-1-fluoroprop-1-ene;trifluoromethanol
CID 178126507
(2R)-2-[[6-(3-methyl-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126514
(2R)-2-[[6-(3-fluoro-1-bicyclo[1.1.1]pentanyl)pyrimidin-4-yl]amino]-1-[(2S,4R)-4-fluoro-2-methylpyrrolidin-1-yl]propan-1-one
CID 178126527
(2R)-2-[[6-(4,4-difluorocyclohexyl)pyrimidin-4-yl]amino]-1-[(2S,3S)-2-methyl-3-(trifluoromethoxy)azetidin-1-yl]propan-1-one
CID 178126549
1-(Azetidin-1-yl)-2-[[6-(4-fluorophenyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol
CID 178126561

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The IUPAC name of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol (CID 178126942) is 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol is O=C(CNc1cc(C2CC(F)(F)C2)ncn1)N1CCC1.OC(F)(F)F.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
The InChIKey is JMDSESREFPSDBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O.CHF3O/c14-13(15)5-9(6-13)10-4-11(18-8-17-10)16-7-12(20)19-2-1-3-19;2-1(3,4)5/h4,8-9H,1-3,5-7H2,(H,16,17,18);5H.
What are the key properties of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol?
1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol has a molecular weight of 368.31 g/mol, XLogP of 2.13, 4 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-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone;trifluoromethanol is sourced from PubChem (CID 178126942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).