N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H20FN5O3 — CID 2969363

IUPACN-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H20FN5O3/c1-12-18(20(28)26-16-9-8-15(29-2)10-17(16)30-3)19(13-4-6-14(22)7-5-13)27-21(25-12)23-11-24-27/h4-11,19H,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyUJSPDWYZTVJVCB-UHFFFAOYSA-N
MW409.42 g/mol
LogP3.36
Rot. Bonds5

About N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 2969363) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID2969363
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC NameN-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccc(F)cc2)c(OC)c1
InChIInChI=1S/C21H20FN5O3/c1-12-18(20(28)26-16-9-8-15(29-2)10-17(16)30-3)19(13-4-6-14(22)7-5-13)27-21(25-12)23-11-24-27/h4-11,19H,1-3H3,(H,26,28)(H,23,24,25)
InChIKeyUJSPDWYZTVJVCB-UHFFFAOYSA-N
XLogP3.36
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.42
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 2969363) is N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3C2c2ccc(F)cc2)c(OC)c1.
What is the InChIKey of N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is UJSPDWYZTVJVCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-12-18(20(28)26-16-9-8-15(29-2)10-17(16)30-3)19(13-4-6-14(22)7-5-13)27-21(25-12)23-11-24-27/h4-11,19H,1-3H3,(H,26,28)(H,23,24,25).
What are the key properties of N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 409.42 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethoxyphenyl)-7-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 2969363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).