methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

C16H15FN6O3 — CID 59461625

IUPACmethyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nc(N)nn12
InChIInChI=1S/C16H15FN6O3/c1-8-5-9(3-4-10(8)17)7-19-13(24)11-6-12(14(25)26-2)23-16(20-11)21-15(18)22-23/h3-6H,7H2,1-2H3,(H2,18,22)(H,19,24)
InChIKeyIYXDGKOLLUTBAH-UHFFFAOYSA-N
MW358.33 g/mol
LogP0.87
Rot. Bonds4

About methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate

methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (PubChem CID 59461625) has the molecular formula C16H15FN6O3 and a molecular weight of 358.33 g/mol. Its IUPAC name is methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
PubChem CID59461625
Molecular FormulaC16H15FN6O3
Molecular Weight358.33 g/mol
Exact Mass358.12
IUPAC Namemethyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate
SMILESCOC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nc(N)nn12
InChIInChI=1S/C16H15FN6O3/c1-8-5-9(3-4-10(8)17)7-19-13(24)11-6-12(14(25)26-2)23-16(20-11)21-15(18)22-23/h3-6H,7H2,1-2H3,(H2,18,22)(H,19,24)
InChIKeyIYXDGKOLLUTBAH-UHFFFAOYSA-N
XLogP0.87
TPSA124.50 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.33
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The IUPAC name of methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate (CID 59461625) is methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate.
What is the SMILES notation for methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The canonical SMILES for methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is COC(=O)c1cc(C(=O)NCc2ccc(F)c(C)c2)nc2nc(N)nn12.
What is the InChIKey of methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
The InChIKey is IYXDGKOLLUTBAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15FN6O3/c1-8-5-9(3-4-10(8)17)7-19-13(24)11-6-12(14(25)26-2)23-16(20-11)21-15(18)22-23/h3-6H,7H2,1-2H3,(H2,18,22)(H,19,24).
What are the key properties of methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate?
methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate has a molecular weight of 358.33 g/mol, XLogP of 0.87, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-5-[(4-fluoro-3-methylphenyl)methylcarbamoyl]-[1,2,4]triazolo[1,5-a]pyrimidine-7-carboxylate is sourced from PubChem (CID 59461625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).