3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide

C21H19F2N5O2 — CID 123313672

IUPAC3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNc2nccc(N3CC(Oc4ccc(F)cc4F)C3)n2)c1
InChIInChI=1S/C21H19F2N5O2/c22-15-4-5-18(17(23)9-15)30-16-11-28(12-16)19-6-7-25-21(27-19)26-10-13-2-1-3-14(8-13)20(24)29/h1-9,16H,10-12H2,(H2,24,29)(H,25,26,27)
InChIKeyXRIMHEQLSSTREV-UHFFFAOYSA-N
MW411.41 g/mol
LogP2.73
Rot. Bonds7

About 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide

3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide (PubChem CID 123313672) has the molecular formula C21H19F2N5O2 and a molecular weight of 411.41 g/mol. Its IUPAC name is 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide.

Molecular Properties

Compound Name3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide
PubChem CID123313672
Molecular FormulaC21H19F2N5O2
Molecular Weight411.41 g/mol
Exact Mass411.15
IUPAC Name3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide
SMILESNC(=O)c1cccc(CNc2nccc(N3CC(Oc4ccc(F)cc4F)C3)n2)c1
InChIInChI=1S/C21H19F2N5O2/c22-15-4-5-18(17(23)9-15)30-16-11-28(12-16)19-6-7-25-21(27-19)26-10-13-2-1-3-14(8-13)20(24)29/h1-9,16H,10-12H2,(H2,24,29)(H,25,26,27)
InChIKeyXRIMHEQLSSTREV-UHFFFAOYSA-N
XLogP2.73
TPSA93.37 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.41
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[[[4-[3-(4-fluorophenoxy)azetidin-1-yl]-2-pyridinyl]amino]methyl]benzamide
CID 123543137
3-[(2-amino-5-fluoroanilino)methyl]benzamide
CID 123298867
3-[[[2-(2-chloro-4-fluorophenoxy)acetyl]amino]methyl]benzamide
CID 32636811
3-[[[4-(4-hydroxypiperidin-1-yl)-6-phenylpyrimidin-2-yl]amino]methyl]benzamide
CID 68649585
4-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(3-methylphenyl)methyl]pyrimidin-2-amine
CID 112890151
3-[(3,5-difluoroanilino)methyl]benzamide
CID 28584265
1-[2-[[3-(hydroxymethyl)phenyl]methylamino]pyrimidin-4-yl]pyrrolidin-3-ol
CID 134710523
3-[[4-fluoro-2-(oxan-4-yloxy)anilino]methyl]benzoic acid
CID 122034176
5-chloro-N-cyclopropyl-2-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyridine-4-carboxamide
CID 67960595
[2-[3-(2-fluorophenoxy)azetidin-1-yl]-4-pyridinyl]-pyrrolidin-1-ylmethanone
CID 135117191
2-(2,4-difluorophenyl)-4-methylpyridine;3-(2-methylpropyl)benzamide
CID 143790958
3-[(4-fluoro-3-methoxyanilino)methyl]benzamide
CID 114837601

Frequently Asked Questions

What is the IUPAC name of 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The IUPAC name of 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide (CID 123313672) is 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide.
What is the SMILES notation for 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The canonical SMILES for 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide is NC(=O)c1cccc(CNc2nccc(N3CC(Oc4ccc(F)cc4F)C3)n2)c1.
What is the InChIKey of 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide?
The InChIKey is XRIMHEQLSSTREV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N5O2/c22-15-4-5-18(17(23)9-15)30-16-11-28(12-16)19-6-7-25-21(27-19)26-10-13-2-1-3-14(8-13)20(24)29/h1-9,16H,10-12H2,(H2,24,29)(H,25,26,27).
What are the key properties of 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide?
3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide has a molecular weight of 411.41 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[[4-[3-(2,4-difluorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]methyl]benzamide is sourced from PubChem (CID 123313672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).