1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone

C21H18Cl2N4O2 — CID 162208588

IUPAC1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1
InChIInChI=1S/C21H18Cl2N4O2/c1-13(28)14-3-2-4-16(9-14)25-21-24-8-7-20(26-21)27-11-17(12-27)29-19-6-5-15(22)10-18(19)23/h2-10,17H,11-12H2,1H3,(H,24,25,26)
InChIKeyMFOTVWPMFYJZBK-UHFFFAOYSA-N
MW429.31 g/mol
LogP5.00
Rot. Bonds6

About 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone

1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone (PubChem CID 162208588) has the molecular formula C21H18Cl2N4O2 and a molecular weight of 429.31 g/mol. Its IUPAC name is 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone.

Molecular Properties

Compound Name1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone
PubChem CID162208588
Molecular FormulaC21H18Cl2N4O2
Molecular Weight429.31 g/mol
Exact Mass428.08
IUPAC Name1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone
SMILESCC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1
InChIInChI=1S/C21H18Cl2N4O2/c1-13(28)14-3-2-4-16(9-14)25-21-24-8-7-20(26-21)27-11-17(12-27)29-19-6-5-15(22)10-18(19)23/h2-10,17H,11-12H2,1H3,(H,24,25,26)
InChIKeyMFOTVWPMFYJZBK-UHFFFAOYSA-N
XLogP5.00
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.31
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone with MolForge

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Related Compounds

3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
CID 53372207
1-[3-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]phenyl]ethanone
CID 112905650
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585
2-(3-acetylanilino)-N-(3-acetylphenyl)pyrimidine-4-carboxamide
CID 109318161
3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312571
1-[3-(pyrimidin-2-ylamino)phenyl]ethanone
CID 115028227
N-[3-[(4-pyrrolidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112883935
3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide
CID 123313672
methyl 3-[[4-(4-pyrimidin-2-ylpiperazin-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112898963
N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312589
N-[3-[(4-piperidin-1-ylpyrimidin-2-yl)amino]phenyl]acetamide
CID 112884566
1-[3-[[2-(3-chloro-4-methylanilino)pyrimidin-4-yl]amino]phenyl]ethanone
CID 112904094

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
The IUPAC name of 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone (CID 162208588) is 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone.
What is the SMILES notation for 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
The canonical SMILES for 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone is CC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4Cl)C3)n2)c1.
What is the InChIKey of 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
The InChIKey is MFOTVWPMFYJZBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O2/c1-13(28)14-3-2-4-16(9-14)25-21-24-8-7-20(26-21)27-11-17(12-27)29-19-6-5-15(22)10-18(19)23/h2-10,17H,11-12H2,1H3,(H,24,25,26).
What are the key properties of 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone?
1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone has a molecular weight of 429.31 g/mol, XLogP of 5.00, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone is sourced from PubChem (CID 162208588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).