N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide

C24H24FN5O4 — CID 50749068

IUPACN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2nc3nc(C)cc(C)n3n2)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C24H24FN5O4/c1-14-10-15(2)30-24(26-14)27-21(28-30)13-29(18-8-6-17(25)7-9-18)23(31)16-11-19(32-3)22(34-5)20(12-16)33-4/h6-12H,13H2,1-5H3
InChIKeyXHXWRNJBADMHDZ-UHFFFAOYSA-N
MW465.49 g/mol
LogP3.75
Rot. Bonds7

About N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide

N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide (PubChem CID 50749068) has the molecular formula C24H24FN5O4 and a molecular weight of 465.49 g/mol. Its IUPAC name is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide
PubChem CID50749068
Molecular FormulaC24H24FN5O4
Molecular Weight465.49 g/mol
Exact Mass465.18
IUPAC NameN-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)N(Cc2nc3nc(C)cc(C)n3n2)c2ccc(F)cc2)cc(OC)c1OC
InChIInChI=1S/C24H24FN5O4/c1-14-10-15(2)30-24(26-14)27-21(28-30)13-29(18-8-6-17(25)7-9-18)23(31)16-11-19(32-3)22(34-5)20(12-16)33-4/h6-12H,13H2,1-5H3
InChIKeyXHXWRNJBADMHDZ-UHFFFAOYSA-N
XLogP3.75
TPSA91.08 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.49
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide (CID 50749068) is N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide is COc1cc(C(=O)N(Cc2nc3nc(C)cc(C)n3n2)c2ccc(F)cc2)cc(OC)c1OC.
What is the InChIKey of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide?
The InChIKey is XHXWRNJBADMHDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O4/c1-14-10-15(2)30-24(26-14)27-21(28-30)13-29(18-8-6-17(25)7-9-18)23(31)16-11-19(32-3)22(34-5)20(12-16)33-4/h6-12H,13H2,1-5H3.
What are the key properties of N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide?
N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide has a molecular weight of 465.49 g/mol, XLogP of 3.75, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)methyl]-N-(4-fluorophenyl)-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 50749068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).