3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one

C17H20N4O — CID 121187552

IUPAC3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1
InChIInChI=1S/C17H20N4O/c1-13(14-6-3-2-4-7-14)10-16(22)21-11-15(12-21)20-17-18-8-5-9-19-17/h2-9,13,15H,10-12H2,1H3,(H,18,19,20)
InChIKeyGDELACAKQHDGQF-UHFFFAOYSA-N
MW296.37 g/mol
LogP2.29
Rot. Bonds5

About 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one

3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one (PubChem CID 121187552) has the molecular formula C17H20N4O and a molecular weight of 296.37 g/mol. Its IUPAC name is 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one.

Molecular Properties

Compound Name3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
PubChem CID121187552
Molecular FormulaC17H20N4O
Molecular Weight296.37 g/mol
Exact Mass296.16
IUPAC Name3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
SMILESCC(CC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1
InChIInChI=1S/C17H20N4O/c1-13(14-6-3-2-4-7-14)10-16(22)21-11-15(12-21)20-17-18-8-5-9-19-17/h2-9,13,15H,10-12H2,1H3,(H,18,19,20)
InChIKeyGDELACAKQHDGQF-UHFFFAOYSA-N
XLogP2.29
TPSA58.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.37
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4S)-4-methyl-1-(3-phenylbutanoyl)pyrrolidine-3-carboxylic acid
CID 120951995
3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
CID 121187360
1-[4-(methylamino)piperidin-1-yl]-3-phenylbutan-1-one;hydrochloride
CID 119561474
1-[4-(3-fluoro-2-pyridinyl)piperazin-1-yl]-3-phenylbutan-1-one
CID 84586134
2-(4-methylphenoxy)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]ethanone
CID 121187472
methyl 2-[4-[(3S)-3-phenylbutanoyl]piperazin-1-yl]pyridine-3-carboxylate
CID 97307047
(3S)-1-[(3R)-3-hydroxypyrrolidin-1-yl]-3-phenylbutan-1-one
CID 129471018
(3S)-1-(azepan-1-yl)-3-phenylbutan-1-one
CID 2164015
N-methyl-N-[2-oxo-2-[3-(pyrimidin-2-ylamino)azetidin-1-yl]ethyl]methanesulfonamide
CID 121187533
(3S)-1-[(3S)-3-(methylamino)piperidin-1-yl]-3-pyridin-4-ylbutan-1-one
CID 124587850
2,2-dimethyl-1-[4-(3-phenylbutanoyl)piperazin-1-yl]propan-1-one
CID 134021523
1-(4-aminopiperidin-1-yl)-3-phenylbutan-1-one
CID 72638559

Frequently Asked Questions

What is the IUPAC name of 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one?
The IUPAC name of 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one (CID 121187552) is 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one.
What is the SMILES notation for 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one?
The canonical SMILES for 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one is CC(CC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1.
What is the InChIKey of 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one?
The InChIKey is GDELACAKQHDGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O/c1-13(14-6-3-2-4-7-14)10-16(22)21-11-15(12-21)20-17-18-8-5-9-19-17/h2-9,13,15H,10-12H2,1H3,(H,18,19,20).
What are the key properties of 3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one?
3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one has a molecular weight of 296.37 g/mol, XLogP of 2.29, 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-2-ylamino)azetidin-1-yl]butan-1-one is sourced from PubChem (CID 121187552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).