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

C21H21N5O3 — CID 135515089

IUPAC7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC
InChIInChI=1S/C21H21N5O3/c1-12-17(19(22)27)18(14-9-10-15(28-2)16(11-14)29-3)26-21(23-12)24-20(25-26)13-7-5-4-6-8-13/h4-11,18H,1-3H3,(H2,22,27)(H,23,24,25)
InChIKeyKVZRPRBPGQDWJC-UHFFFAOYSA-N
MW391.43 g/mol
LogP2.74
Rot. Bonds5

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

7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135515089) has the molecular formula C21H21N5O3 and a molecular weight of 391.43 g/mol. Its IUPAC name is 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135515089
Molecular FormulaC21H21N5O3
Molecular Weight391.43 g/mol
Exact Mass391.16
IUPAC Name7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC
InChIInChI=1S/C21H21N5O3/c1-12-17(19(22)27)18(14-9-10-15(28-2)16(11-14)29-3)26-21(23-12)24-20(25-26)13-7-5-4-6-8-13/h4-11,18H,1-3H3,(H2,22,27)(H,23,24,25)
InChIKeyKVZRPRBPGQDWJC-UHFFFAOYSA-N
XLogP2.74
TPSA104.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 52.74
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)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135515089) is 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(N)=O)=C(C)Nc3nc(-c4ccccc4)nn32)cc1OC.
What is the InChIKey of 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is KVZRPRBPGQDWJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N5O3/c1-12-17(19(22)27)18(14-9-10-15(28-2)16(11-14)29-3)26-21(23-12)24-20(25-26)13-7-5-4-6-8-13/h4-11,18H,1-3H3,(H2,22,27)(H,23,24,25).
What are the key properties of 7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(3,4-dimethoxyphenyl)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 391.43 g/mol, XLogP of 2.74, 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)-5-methyl-2-phenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135515089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).