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

C13H16F2N4O — CID 178126737

IUPAC1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone
SMILESO=C(CNc1cc(C2CC(F)(F)C2)ncn1)N1CCC1
InChIInChI=1S/C13H16F2N4O/c14-13(15)5-9(6-13)10-4-11(18-8-17-10)16-7-12(20)19-2-1-3-19/h4,8-9H,1-3,5-7H2,(H,16,17,18)
InChIKeyCPMWJXQUEULFBV-UHFFFAOYSA-N
MW282.29 g/mol
LogP1.63
Rot. Bonds4

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

1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone (PubChem CID 178126737) has the molecular formula C13H16F2N4O and a molecular weight of 282.29 g/mol. Its IUPAC name is 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone.

Molecular Properties

Compound Name1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone
PubChem CID178126737
Molecular FormulaC13H16F2N4O
Molecular Weight282.29 g/mol
Exact Mass282.13
IUPAC Name1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone
SMILESO=C(CNc1cc(C2CC(F)(F)C2)ncn1)N1CCC1
InChIInChI=1S/C13H16F2N4O/c14-13(15)5-9(6-13)10-4-11(18-8-17-10)16-7-12(20)19-2-1-3-19/h4,8-9H,1-3,5-7H2,(H,16,17,18)
InChIKeyCPMWJXQUEULFBV-UHFFFAOYSA-N
XLogP1.63
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-(cis-3-aminocyclobutyl)-N-{[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]methyl}-4-pyrimidinamine dihydrochloride
CID 91788150
2-(Methylamino)-1-[3-[2-methyl-6-(pyrimidin-2-ylamino)pyrimidin-4-yl]azetidin-1-yl]ethanone
CID 95842862
4-(3-Aminocyclobutyl)-6-[4-(2-oxo-2-piperidin-1-ylethyl)piperazin-1-yl]pyrimidin-2-amine
CID 91763014
4-[2-Amino-6-(3-aminocyclobutyl)pyrimidin-4-YL]-1-cyclopentylpiperazin-2-one
CID 91779038
2-{[6-(2-aminoethyl)pyrimidin-4-yl]amino}-N-(tert-butyl)acetamide
CID 56702333
4-(4-Cyclobutyl-6-methylpyrimidin-2-yl)piperazin-2-one
CID 56862045
4-[4-(3,3,3-Trifluoropropyl)pyrimidin-2-yl]piperazin-2-one
CID 56862186
N~2~-(4-cyclopentylpyrimidin-2-yl)-N~1~,N~2~-dimethylglycinamide
CID 56874933
6-cyclopropyl-N-{rel-(3R,4S)-1-[(methylamino)acetyl]-4-propyl-3-pyrrolidinyl}-4-pyrimidinamine dihydrochloride
CID 72877336
1-{2-[(6-Cyclopropylpyrimidin-4-YL)amino]ethyl}imidazolidin-2-one
CID 72897929
1-(6-cyclopropylpyrimidin-4-yl)-N-(2,2,2-trifluoroethyl)piperidine-4-carboxamide
CID 76146836
N~3~-[2-amino-6-(trans-3-aminocyclobutyl)pyrimidin-4-yl]-N~1~,N~3~-dimethyl-beta-alaninamide
CID 91766904

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone?
The IUPAC name of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone (CID 178126737) is 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone.
What is the SMILES notation for 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone?
The canonical SMILES for 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone is O=C(CNc1cc(C2CC(F)(F)C2)ncn1)N1CCC1.
What is the InChIKey of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone?
The InChIKey is CPMWJXQUEULFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16F2N4O/c14-13(15)5-9(6-13)10-4-11(18-8-17-10)16-7-12(20)19-2-1-3-19/h4,8-9H,1-3,5-7H2,(H,16,17,18).
What are the key properties of 1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone?
1-(azetidin-1-yl)-2-[[6-(3,3-difluorocyclobutyl)pyrimidin-4-yl]amino]ethanone has a molecular weight of 282.29 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 178126737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).