3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one

C16H18N4O — CID 166315716

IUPAC3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CC(Nc2ccncn2)C1
InChIInChI=1S/C16H18N4O/c21-16(7-6-13-4-2-1-3-5-13)20-10-14(11-20)19-15-8-9-17-12-18-15/h1-5,8-9,12,14H,6-7,10-11H2,(H,17,18,19)
InChIKeyQVIYINUXRHNNLK-UHFFFAOYSA-N
MW282.35 g/mol
LogP1.73
Rot. Bonds5

About 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one

3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one (PubChem CID 166315716) has the molecular formula C16H18N4O and a molecular weight of 282.35 g/mol. Its IUPAC name is 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one
PubChem CID166315716
Molecular FormulaC16H18N4O
Molecular Weight282.35 g/mol
Exact Mass282.15
IUPAC Name3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one
SMILESO=C(CCc1ccccc1)N1CC(Nc2ccncn2)C1
InChIInChI=1S/C16H18N4O/c21-16(7-6-13-4-2-1-3-5-13)20-10-14(11-20)19-15-8-9-17-12-18-15/h1-5,8-9,12,14H,6-7,10-11H2,(H,17,18,19)
InChIKeyQVIYINUXRHNNLK-UHFFFAOYSA-N
XLogP1.73
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.35
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-phenyl-1-(3-pyridin-3-ylazetidin-1-yl)propan-1-one
CID 56907792
1-[3-[(2-morpholin-4-ylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 167806026
3-phenyl-1-[(3R)-3-(pyridin-3-ylamino)pyrrolidin-1-yl]propan-1-one
CID 95107492
3-(2-bromophenyl)-1-[3-(pyrazin-2-ylamino)azetidin-1-yl]propan-1-one
CID 131703833
N-methylmethanamine;molecular hydrogen;4-[4-(3-phenylpropanoyl)piperazin-1-yl]-N-pyrimidin-4-ylbenzenesulfonamide
CID 157180122
1-[3-(methylamino)pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 81425109
1-(3-benzylazetidin-1-yl)-3-phenylpropan-1-one
CID 47082882
3-phenyl-1-[3-(1,2,4-triazol-1-yl)azetidin-1-yl]propan-1-one
CID 51108705
3-(4-methylsulfonylphenyl)-1-[3-(pyridazin-3-ylamino)azetidin-1-yl]propan-1-one
CID 131702175
1-[3-[(5-chloropyrimidin-2-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 75379024
1-[3-[(6-ethyl-2-methylpyrimidin-4-yl)amino]pyrrolidin-1-yl]-3-phenylpropan-1-one
CID 133472372
(4-methylsulfanylphenyl)-[3-(pyrimidin-4-ylamino)azetidin-1-yl]methanone
CID 131703845

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one?
The IUPAC name of 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one (CID 166315716) is 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one.
What is the SMILES notation for 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one?
The canonical SMILES for 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one is O=C(CCc1ccccc1)N1CC(Nc2ccncn2)C1.
What is the InChIKey of 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one?
The InChIKey is QVIYINUXRHNNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O/c21-16(7-6-13-4-2-1-3-5-13)20-10-14(11-20)19-15-8-9-17-12-18-15/h1-5,8-9,12,14H,6-7,10-11H2,(H,17,18,19).
What are the key properties of 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one?
3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one has a molecular weight of 282.35 g/mol, XLogP of 1.73, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one is sourced from PubChem (CID 166315716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).