propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate

C18H19N5O3 — CID 2477717

IUPACpropyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C18H19N5O3/c1-4-9-26-17(25)13-5-7-14(8-6-13)20-16(24)15-21-18-19-11(2)10-12(3)23(18)22-15/h5-8,10H,4,9H2,1-3H3,(H,20,24)
InChIKeySCSCJXYBNJSKRN-UHFFFAOYSA-N
MW353.38 g/mol
LogP2.56
Rot. Bonds5

About propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate

propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (PubChem CID 2477717) has the molecular formula C18H19N5O3 and a molecular weight of 353.38 g/mol. Its IUPAC name is propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
PubChem CID2477717
Molecular FormulaC18H19N5O3
Molecular Weight353.38 g/mol
Exact Mass353.15
IUPAC Namepropyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1
InChIInChI=1S/C18H19N5O3/c1-4-9-26-17(25)13-5-7-14(8-6-13)20-16(24)15-21-18-19-11(2)10-12(3)23(18)22-15/h5-8,10H,4,9H2,1-3H3,(H,20,24)
InChIKeySCSCJXYBNJSKRN-UHFFFAOYSA-N
XLogP2.56
TPSA98.48 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.38
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The IUPAC name of propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate (CID 2477717) is propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate.
What is the SMILES notation for propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The canonical SMILES for propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is CCCOC(=O)c1ccc(NC(=O)c2nc3nc(C)cc(C)n3n2)cc1.
What is the InChIKey of propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
The InChIKey is SCSCJXYBNJSKRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O3/c1-4-9-26-17(25)13-5-7-14(8-6-13)20-16(24)15-21-18-19-11(2)10-12(3)23(18)22-15/h5-8,10H,4,9H2,1-3H3,(H,20,24).
What are the key properties of propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate?
propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate has a molecular weight of 353.38 g/mol, XLogP of 2.56, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidine-2-carbonyl)amino]benzoate is sourced from PubChem (CID 2477717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).