1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone

C16H15F2N3O — CID 163957565

IUPAC1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NC2(c3ccc(F)cc3F)CCC2)nc1
InChIInChI=1S/C16H15F2N3O/c1-10(22)11-8-19-15(20-9-11)21-16(5-2-6-16)13-4-3-12(17)7-14(13)18/h3-4,7-9H,2,5-6H2,1H3,(H,19,20,21)
InChIKeySESMLTSJSJJPDK-UHFFFAOYSA-N
MW303.31 g/mol
LogP3.45
Rot. Bonds4

About 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone

1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone (PubChem CID 163957565) has the molecular formula C16H15F2N3O and a molecular weight of 303.31 g/mol. Its IUPAC name is 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone.

Molecular Properties

Compound Name1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
PubChem CID163957565
Molecular FormulaC16H15F2N3O
Molecular Weight303.31 g/mol
Exact Mass303.12
IUPAC Name1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone
SMILESCC(=O)c1cnc(NC2(c3ccc(F)cc3F)CCC2)nc1
InChIInChI=1S/C16H15F2N3O/c1-10(22)11-8-19-15(20-9-11)21-16(5-2-6-16)13-4-3-12(17)7-14(13)18/h3-4,7-9H,2,5-6H2,1H3,(H,19,20,21)
InChIKeySESMLTSJSJJPDK-UHFFFAOYSA-N
XLogP3.45
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.31
LogP ≤ 53.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 129033012
5-[[1-(2,4-difluorophenyl)cyclobutyl]carbamoyl]pyrazine-2-carboxylic acid
CID 120690311
N-[1-(2,4-difluorophenyl)cyclobutyl]-5-[5-(trifluoromethyl)-1,3,4-oxadiazol-2-yl]pyrimidin-2-amine
CID 129032918
2-[[1-(4-chloro-2-fluorophenyl)cyclopropyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide;ethane
CID 145295882
2-[[1-(5-chloro-2-fluorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032833
2-[[1-(2,4-dichlorophenyl)cyclobutyl]amino]-N'-(2,2-difluoroacetyl)pyrimidine-5-carbohydrazide
CID 129032983
2-[[1-(3,5-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carbohydrazide;ethane
CID 145295547
ethane;ethyl 2-[[1-(2,3-difluorophenyl)cyclobutyl]amino]pyrimidine-5-carboxylate
CID 145295552
1-[1-(2,4-difluorophenyl)cyclopropyl]ethanone
CID 83685876
N-[1-(2,4-difluorophenyl)cyclohexyl]-5-methyl-1,3-oxazole-4-carboxamide
CID 127701866
1-(2,4-difluorophenyl)-N-methylcyclopropan-1-amine
CID 83684038
N-[1-(2,4-difluorophenyl)cyclopentyl]-2-ethoxy-1,3-oxazole-4-carboxamide
CID 139007664

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone?
The IUPAC name of 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone (CID 163957565) is 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone.
What is the SMILES notation for 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone?
The canonical SMILES for 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone is CC(=O)c1cnc(NC2(c3ccc(F)cc3F)CCC2)nc1.
What is the InChIKey of 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone?
The InChIKey is SESMLTSJSJJPDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15F2N3O/c1-10(22)11-8-19-15(20-9-11)21-16(5-2-6-16)13-4-3-12(17)7-14(13)18/h3-4,7-9H,2,5-6H2,1H3,(H,19,20,21).
What are the key properties of 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone?
1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone has a molecular weight of 303.31 g/mol, XLogP of 3.45, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[1-(2,4-difluorophenyl)cyclobutyl]amino]pyrimidin-5-yl]ethanone is sourced from PubChem (CID 163957565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).