3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one

C17H19FN4O — CID 121187398

IUPAC3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC(Nc3ncccn3)C2)ccc1F
InChIInChI=1S/C17H19FN4O/c1-12-9-13(3-5-15(12)18)4-6-16(23)22-10-14(11-22)21-17-19-7-2-8-20-17/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,19,20,21)
InChIKeyHRJFIMZRLLZRRL-UHFFFAOYSA-N
MW314.36 g/mol
LogP2.18
Rot. Bonds5

About 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one

3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one (PubChem CID 121187398) has the molecular formula C17H19FN4O and a molecular weight of 314.36 g/mol. Its IUPAC name is 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
PubChem CID121187398
Molecular FormulaC17H19FN4O
Molecular Weight314.36 g/mol
Exact Mass314.15
IUPAC Name3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
SMILESCc1cc(CCC(=O)N2CC(Nc3ncccn3)C2)ccc1F
InChIInChI=1S/C17H19FN4O/c1-12-9-13(3-5-15(12)18)4-6-16(23)22-10-14(11-22)21-17-19-7-2-8-20-17/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,19,20,21)
InChIKeyHRJFIMZRLLZRRL-UHFFFAOYSA-N
XLogP2.18
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.36
LogP ≤ 52.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-[1-[3-(4-fluoro-3-methylphenyl)propanoyl]pyrrolidin-3-yl]sulfanylacetate
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2-(4-methylphenoxy)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]ethanone
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3-[[1-[3-(4-fluoro-3-methylphenyl)propanoyl]azetidin-3-yl]methyl]-1,3-oxazolidine-2,4-dione
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3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
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N-methyl-N-[2-oxo-2-[3-(pyrimidin-2-ylamino)azetidin-1-yl]ethyl]methanesulfonamide
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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one (CID 121187398) is 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one is Cc1cc(CCC(=O)N2CC(Nc3ncccn3)C2)ccc1F.
What is the InChIKey of 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
The InChIKey is HRJFIMZRLLZRRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19FN4O/c1-12-9-13(3-5-15(12)18)4-6-16(23)22-10-14(11-22)21-17-19-7-2-8-20-17/h2-3,5,7-9,14H,4,6,10-11H2,1H3,(H,19,20,21).
What are the key properties of 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one?
3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one has a molecular weight of 314.36 g/mol, XLogP of 2.18, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 121187398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).