3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide

C16H20ClFN6O — CID 20800405

IUPAC3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide
SMILESCN(CC(C)(C)C)c1nc(Cl)nc(Nc2cc(C(N)=O)ccc2F)n1
InChIInChI=1S/C16H20ClFN6O/c1-16(2,3)8-24(4)15-22-13(17)21-14(23-15)20-11-7-9(12(19)25)5-6-10(11)18/h5-7H,8H2,1-4H3,(H2,19,25)(H,20,21,22,23)
InChIKeyXYKQJTGZYHFPIR-UHFFFAOYSA-N
MW366.83 g/mol
LogP2.99
Rot. Bonds5

About 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide

3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide (PubChem CID 20800405) has the molecular formula C16H20ClFN6O and a molecular weight of 366.83 g/mol. Its IUPAC name is 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide.

Molecular Properties

Compound Name3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide
PubChem CID20800405
Molecular FormulaC16H20ClFN6O
Molecular Weight366.83 g/mol
Exact Mass366.14
IUPAC Name3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide
SMILESCN(CC(C)(C)C)c1nc(Cl)nc(Nc2cc(C(N)=O)ccc2F)n1
InChIInChI=1S/C16H20ClFN6O/c1-16(2,3)8-24(4)15-22-13(17)21-14(23-15)20-11-7-9(12(19)25)5-6-10(11)18/h5-7H,8H2,1-4H3,(H2,19,25)(H,20,21,22,23)
InChIKeyXYKQJTGZYHFPIR-UHFFFAOYSA-N
XLogP2.99
TPSA97.03 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.83
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide?
The IUPAC name of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide (CID 20800405) is 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide.
What is the SMILES notation for 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide?
The canonical SMILES for 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide is CN(CC(C)(C)C)c1nc(Cl)nc(Nc2cc(C(N)=O)ccc2F)n1.
What is the InChIKey of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide?
The InChIKey is XYKQJTGZYHFPIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClFN6O/c1-16(2,3)8-24(4)15-22-13(17)21-14(23-15)20-11-7-9(12(19)25)5-6-10(11)18/h5-7H,8H2,1-4H3,(H2,19,25)(H,20,21,22,23).
What are the key properties of 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide?
3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide has a molecular weight of 366.83 g/mol, XLogP of 2.99, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-chloro-6-[2,2-dimethylpropyl(methyl)amino]-1,3,5-triazin-2-yl]amino]-4-fluorobenzamide is sourced from PubChem (CID 20800405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).