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

C21H21ClN6O2 — CID 121312571

IUPAC3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(C)ccc4Cl)C3)n2)c1
InChIInChI=1S/C21H21ClN6O2/c1-13-6-7-17(22)18(8-13)30-16-10-28(11-16)21-25-12-24-20(27-21)26-15-5-3-4-14(9-15)19(29)23-2/h3-9,12,16H,10-11H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyMKFPLXJHLKHQNZ-UHFFFAOYSA-N
MW424.89 g/mol
LogP3.20
Rot. Bonds6

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

3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (PubChem CID 121312571) has the molecular formula C21H21ClN6O2 and a molecular weight of 424.89 g/mol. Its IUPAC name is 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.

Molecular Properties

Compound Name3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
PubChem CID121312571
Molecular FormulaC21H21ClN6O2
Molecular Weight424.89 g/mol
Exact Mass424.14
IUPAC Name3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide
SMILESCNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(C)ccc4Cl)C3)n2)c1
InChIInChI=1S/C21H21ClN6O2/c1-13-6-7-17(22)18(8-13)30-16-10-28(11-16)21-25-12-24-20(27-21)26-15-5-3-4-14(9-15)19(29)23-2/h3-9,12,16H,10-11H2,1-2H3,(H,23,29)(H,24,25,26,27)
InChIKeyMKFPLXJHLKHQNZ-UHFFFAOYSA-N
XLogP3.20
TPSA92.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.89
LogP ≤ 53.20
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-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The IUPAC name of 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide (CID 121312571) is 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide.
What is the SMILES notation for 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The canonical SMILES for 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is CNC(=O)c1cccc(Nc2ncnc(N3CC(Oc4cc(C)ccc4Cl)C3)n2)c1.
What is the InChIKey of 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
The InChIKey is MKFPLXJHLKHQNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN6O2/c1-13-6-7-17(22)18(8-13)30-16-10-28(11-16)21-25-12-24-20(27-21)26-15-5-3-4-14(9-15)19(29)23-2/h3-9,12,16H,10-11H2,1-2H3,(H,23,29)(H,24,25,26,27).
What are the key properties of 3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide?
3-[[4-[3-(2-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide has a molecular weight of 424.89 g/mol, XLogP of 3.20, 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-chloro-5-methylphenoxy)azetidin-1-yl]-1,3,5-triazin-2-yl]amino]-N-methylbenzamide is sourced from PubChem (CID 121312571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).