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

C21H20ClN5O2 — CID 53371823

IUPAC3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C21H20ClN5O2/c1-23-20(28)14-3-2-4-16(11-14)25-21-24-10-9-19(26-21)27-12-18(13-27)29-17-7-5-15(22)6-8-17/h2-11,18H,12-13H2,1H3,(H,23,28)(H,24,25,26)
InChIKeySJYSXEUCXOFRPG-UHFFFAOYSA-N
MW409.88 g/mol
LogP3.50
Rot. Bonds6

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

3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (PubChem CID 53371823) has the molecular formula C21H20ClN5O2 and a molecular weight of 409.88 g/mol. Its IUPAC name is 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
PubChem CID53371823
Molecular FormulaC21H20ClN5O2
Molecular Weight409.88 g/mol
Exact Mass409.13
IUPAC Name3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1
InChIInChI=1S/C21H20ClN5O2/c1-23-20(28)14-3-2-4-16(11-14)25-21-24-10-9-19(26-21)27-12-18(13-27)29-17-7-5-15(22)6-8-17/h2-11,18H,12-13H2,1H3,(H,23,28)(H,24,25,26)
InChIKeySJYSXEUCXOFRPG-UHFFFAOYSA-N
XLogP3.50
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.88
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide (CID 53371823) is 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2nccc(N3CC(Oc4ccc(Cl)cc4)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
The InChIKey is SJYSXEUCXOFRPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN5O2/c1-23-20(28)14-3-2-4-16(11-14)25-21-24-10-9-19(26-21)27-12-18(13-27)29-17-7-5-15(22)6-8-17/h2-11,18H,12-13H2,1H3,(H,23,28)(H,24,25,26).
What are the key properties of 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide has a molecular weight of 409.88 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(4-chlorophenoxy)azetidin-1-yl]pyrimidin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53371823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).