3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide

C21H19Cl2N5O2 — CID 53372207

IUPAC3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1
InChIInChI=1S/C21H19Cl2N5O2/c1-24-20(29)13-3-2-4-14(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-15-5-6-17(22)18(23)10-15/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyWVURFZIPGKMPPH-UHFFFAOYSA-N
MW444.32 g/mol
LogP4.15
Rot. Bonds6

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

3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 53372207) has the molecular formula C21H19Cl2N5O2 and a molecular weight of 444.32 g/mol. Its IUPAC name is 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID53372207
Molecular FormulaC21H19Cl2N5O2
Molecular Weight444.32 g/mol
Exact Mass443.09
IUPAC Name3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1
InChIInChI=1S/C21H19Cl2N5O2/c1-24-20(29)13-3-2-4-14(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-15-5-6-17(22)18(23)10-15/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyWVURFZIPGKMPPH-UHFFFAOYSA-N
XLogP4.15
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.32
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

1-[3-[[4-[3-(2,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]phenyl]ethanone
CID 162208588
3-[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312832
3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312571
N-methyl-3-[[4-[3-(4-phenylmethoxyphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312773
N-methyl-3-[[4-[3-[3-(trifluoromethyl)phenoxy]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312782
3-[[4-[4-(3-chlorophenoxy)piperidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312640
3-[[4-(3-methoxyazetidin-1-yl)-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 77230967
3-[[4-[3-(3-chloro-4-fluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-5-fluoro-N-methylbenzamide
CID 121312672
3-[[4-[3-[(4-chloro-3-fluorophenoxy)methyl]azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312651
3-[[4-[3-(2,5-difluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
CID 121312668
N-methyl-3-[[4-[3-(2,3,4-trifluorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]benzamide
CID 121312589
methyl 3-[[4-(azepan-1-yl)pyrimidin-2-yl]amino]benzoate
CID 112901585

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 53372207) is 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)c(Cl)c4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is WVURFZIPGKMPPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19Cl2N5O2/c1-24-20(29)13-3-2-4-14(9-13)26-21-25-8-7-19(27-21)28-11-16(12-28)30-15-5-6-17(22)18(23)10-15/h2-10,16H,11-12H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 444.32 g/mol, XLogP of 4.15, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(3,4-dichlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53372207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).