1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione

C17H18N4O2 — CID 121187428

IUPAC1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1
InChIInChI=1S/C17H18N4O2/c22-15(13-5-2-1-3-6-13)7-8-16(23)21-11-14(12-21)20-17-18-9-4-10-19-17/h1-6,9-10,14H,7-8,11-12H2,(H,18,19,20)
InChIKeyKDPYTVOXVAUJLG-UHFFFAOYSA-N
MW310.36 g/mol
LogP1.76
Rot. Bonds6

About 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione

1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione (PubChem CID 121187428) has the molecular formula C17H18N4O2 and a molecular weight of 310.36 g/mol. Its IUPAC name is 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione
PubChem CID121187428
Molecular FormulaC17H18N4O2
Molecular Weight310.36 g/mol
Exact Mass310.14
IUPAC Name1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione
SMILESO=C(CCC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1
InChIInChI=1S/C17H18N4O2/c22-15(13-5-2-1-3-6-13)7-8-16(23)21-11-14(12-21)20-17-18-9-4-10-19-17/h1-6,9-10,14H,7-8,11-12H2,(H,18,19,20)
InChIKeyKDPYTVOXVAUJLG-UHFFFAOYSA-N
XLogP1.76
TPSA75.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.36
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-(benzenesulfonyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
CID 121187360
3-phenyl-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butan-1-one
CID 121187552
3-(4-fluoro-3-methylphenyl)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]propan-1-one
CID 121187398
2-(4-methylphenoxy)-1-[3-(pyrimidin-2-ylamino)azetidin-1-yl]ethanone
CID 121187472
(2-chlorophenyl)-[3-(pyrimidin-2-ylamino)azetidin-1-yl]methanone
CID 121020964
N-methyl-N-[2-oxo-2-[3-(pyrimidin-2-ylamino)azetidin-1-yl]ethyl]methanesulfonamide
CID 121187533
3-phenyl-1-[3-(pyrimidin-4-ylamino)azetidin-1-yl]propan-1-one
CID 166315716
1-(3,4-dimethylpyrrolidin-1-yl)-3-phenylpropane-1,3-dione
CID 538629
3-[3-(pyrimidin-2-ylamino)azetidine-1-carbonyl]benzonitrile
CID 121020949
1-(3-cyclohexylsulfonylazetidin-1-yl)-4-phenylbutane-1,4-dione
CID 90593882
1-phenyl-4-(4-propan-2-ylpiperazin-1-yl)butane-1,4-dione
CID 91004491
[3-(pyrimidin-2-ylamino)azetidin-1-yl]-quinolin-2-ylmethanone
CID 121187471

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione?
The IUPAC name of 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione (CID 121187428) is 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione is O=C(CCC(=O)N1CC(Nc2ncccn2)C1)c1ccccc1.
What is the InChIKey of 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione?
The InChIKey is KDPYTVOXVAUJLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2/c22-15(13-5-2-1-3-6-13)7-8-16(23)21-11-14(12-21)20-17-18-9-4-10-19-17/h1-6,9-10,14H,7-8,11-12H2,(H,18,19,20).
What are the key properties of 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione?
1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione has a molecular weight of 310.36 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-4-[3-(pyrimidin-2-ylamino)azetidin-1-yl]butane-1,4-dione is sourced from PubChem (CID 121187428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).