3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

C20H19ClN6O2 — CID 53371822

IUPAC3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4Cl)C3)n2)c1
InChIInChI=1S/C20H19ClN6O2/c1-22-18(28)13-5-4-6-14(9-13)25-19-23-12-24-20(26-19)27-10-15(11-27)29-17-8-3-2-7-16(17)21/h2-9,12,15H,10-11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyOAORXRRRIRGQKW-UHFFFAOYSA-N
MW410.87 g/mol
LogP2.90
Rot. Bonds6

About 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide

3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 53371822) has the molecular formula C20H19ClN6O2 and a molecular weight of 410.87 g/mol. Its IUPAC name is 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID53371822
Molecular FormulaC20H19ClN6O2
Molecular Weight410.87 g/mol
Exact Mass410.13
IUPAC Name3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4Cl)C3)n2)c1
InChIInChI=1S/C20H19ClN6O2/c1-22-18(28)13-5-4-6-14(9-13)25-19-23-12-24-20(26-19)27-10-15(11-27)29-17-8-3-2-7-16(17)21/h2-9,12,15H,10-11H2,1H3,(H,22,28)(H,23,24,25,26)
InChIKeyOAORXRRRIRGQKW-UHFFFAOYSA-N
XLogP2.90
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.87
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 53371822) is 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4ccccc4Cl)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is OAORXRRRIRGQKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN6O2/c1-22-18(28)13-5-4-6-14(9-13)25-19-23-12-24-20(26-19)27-10-15(11-27)29-17-8-3-2-7-16(17)21/h2-9,12,15H,10-11H2,1H3,(H,22,28)(H,23,24,25,26).
What are the key properties of 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 410.87 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[3-(2-chlorophenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 53371822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).