3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide

C22H22ClN5O2 — CID 67354417

IUPAC3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ccnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C22H22ClN5O2/c1-24-21(29)16-3-2-4-18(11-16)26-20-9-10-25-22(27-20)28-12-15(13-28)14-30-19-7-5-17(23)6-8-19/h2-11,15H,12-14H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyFTBGGHMXPYLQNM-UHFFFAOYSA-N
MW423.90 g/mol
LogP3.75
Rot. Bonds7

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

3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide (PubChem CID 67354417) has the molecular formula C22H22ClN5O2 and a molecular weight of 423.90 g/mol. Its IUPAC name is 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide
PubChem CID67354417
Molecular FormulaC22H22ClN5O2
Molecular Weight423.90 g/mol
Exact Mass423.15
IUPAC Name3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ccnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C22H22ClN5O2/c1-24-21(29)16-3-2-4-18(11-16)26-20-9-10-25-22(27-20)28-12-15(13-28)14-30-19-7-5-17(23)6-8-19/h2-11,15H,12-14H2,1H3,(H,24,29)(H,25,26,27)
InChIKeyFTBGGHMXPYLQNM-UHFFFAOYSA-N
XLogP3.75
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide (CID 67354417) is 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ccnc(N3CC(COc4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide?
The InChIKey is FTBGGHMXPYLQNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN5O2/c1-24-21(29)16-3-2-4-18(11-16)26-20-9-10-25-22(27-20)28-12-15(13-28)14-30-19-7-5-17(23)6-8-19/h2-11,15H,12-14H2,1H3,(H,24,29)(H,25,26,27).
What are the key properties of 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide?
3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide has a molecular weight of 423.90 g/mol, XLogP of 3.75, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-[3-[(4-chlorophenoxy)methyl]azetidin-1-yl]pyrimidin-4-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 67354417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).