7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C21H20FN5O3 — CID 135748611

IUPAC7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(F)cc4)nn32)cc1OC
InChIInChI=1S/C21H20FN5O3/c1-11-17(19(23)28)18(13-6-9-15(29-2)16(10-13)30-3)27-21(24-11)25-20(26-27)12-4-7-14(22)8-5-12/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)
InChIKeyIFMWRJUOPWAJQS-UHFFFAOYSA-N
MW409.42 g/mol
LogP2.88
Rot. Bonds5

About 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135748611) has the molecular formula C21H20FN5O3 and a molecular weight of 409.42 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135748611
Molecular FormulaC21H20FN5O3
Molecular Weight409.42 g/mol
Exact Mass409.16
IUPAC Name7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(F)cc4)nn32)cc1OC
InChIInChI=1S/C21H20FN5O3/c1-11-17(19(23)28)18(13-6-9-15(29-2)16(10-13)30-3)27-21(24-11)25-20(26-27)12-4-7-14(22)8-5-12/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26)
InChIKeyIFMWRJUOPWAJQS-UHFFFAOYSA-N
XLogP2.88
TPSA104.29 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 ≤ 52.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135748611) is 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccc(F)cc4)nn32)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is IFMWRJUOPWAJQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN5O3/c1-11-17(19(23)28)18(13-6-9-15(29-2)16(10-13)30-3)27-21(24-11)25-20(26-27)12-4-7-14(22)8-5-12/h4-10,18H,1-3H3,(H2,23,28)(H,24,25,26).
What are the key properties of 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dimethoxyphenyl)-2-(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 2.88, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135748611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).