2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

C21H19FN4O3 — CID 71709272

IUPAC2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2ccnc3nc(Cc4ccc(F)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O3/c1-27-17-11-14(12-18(28-2)20(17)29-3)16-8-9-23-21-24-19(25-26(16)21)10-13-4-6-15(22)7-5-13/h4-9,11-12H,10H2,1-3H3
InChIKeyUJLIPEJDWQTBPV-UHFFFAOYSA-N
MW394.41 g/mol
LogP3.55
Rot. Bonds6

About 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine

2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 71709272) has the molecular formula C21H19FN4O3 and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID71709272
Molecular FormulaC21H19FN4O3
Molecular Weight394.41 g/mol
Exact Mass394.14
IUPAC Name2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCOc1cc(-c2ccnc3nc(Cc4ccc(F)cc4)nn23)cc(OC)c1OC
InChIInChI=1S/C21H19FN4O3/c1-27-17-11-14(12-18(28-2)20(17)29-3)16-8-9-23-21-24-19(25-26(16)21)10-13-4-6-15(22)7-5-13/h4-9,11-12H,10H2,1-3H3
InChIKeyUJLIPEJDWQTBPV-UHFFFAOYSA-N
XLogP3.55
TPSA70.77 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

1-cyclobutyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905153
T-115
CID 11566756
5-methyl-7-phenyl-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 9886746
5-methyl-7-(3-phenoxyphenyl)-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11155941
5-methyl-7-[3-(trifluoromethyl)phenyl]-N-(3,4,5-trimethoxyphenyl)imidazo[5,1-f][1,2,4]triazin-2-amine
CID 11328632
7-Amino-3-(3,4-dimethoxyphenyl)-2-methylpyrazolo[1,5-a]pyrimidine-6-carbonitrile
CID 2988155
6-(3,4-Dimethoxyphenyl)-2,3-dimethylimidazo[1,2-b][1,2,4]triazine
CID 715685
7-(4-Methoxyphenyl)[1,2,4]triazolo[1,5-a]pyrimidine
CID 4773323
7-(4-Phenoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine
CID 1476968
1-isopropyl-3-(3,4-dimethoxyphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-amine
CID 24905343
Pyrazolo[1,5-b]pyridazine deriv. 46
CID 6539388
2-(1-Methylindol-5-yl)-7-(3,4,5-trimethoxyphenyl)pyrazolo[1,5-a]pyrimidine
CID 155804414

Frequently Asked Questions

What is the IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine (CID 71709272) is 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is COc1cc(-c2ccnc3nc(Cc4ccc(F)cc4)nn23)cc(OC)c1OC.
What is the InChIKey of 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is UJLIPEJDWQTBPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19FN4O3/c1-27-17-11-14(12-18(28-2)20(17)29-3)16-8-9-23-21-24-19(25-26(16)21)10-13-4-6-15(22)7-5-13/h4-9,11-12H,10H2,1-3H3.
What are the key properties of 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 394.41 g/mol, XLogP of 3.55, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-fluorophenyl)methyl]-7-(3,4,5-trimethoxyphenyl)-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 71709272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).