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

C27H25N5O3 — CID 3308512

IUPAC7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1OC
InChIInChI=1S/C27H25N5O3/c1-17-22(26(33)29-19-13-8-5-9-14-19)23(20-15-10-16-21(34-2)24(20)35-3)32-27(28-17)30-25(31-32)18-11-6-4-7-12-18/h4-16,23H,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyYMBIITMOEJXYHS-UHFFFAOYSA-N
MW467.53 g/mol
LogP4.89
Rot. Bonds6

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

7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 3308512) has the molecular formula C27H25N5O3 and a molecular weight of 467.53 g/mol. Its IUPAC name is 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID3308512
Molecular FormulaC27H25N5O3
Molecular Weight467.53 g/mol
Exact Mass467.20
IUPAC Name7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1OC
InChIInChI=1S/C27H25N5O3/c1-17-22(26(33)29-19-13-8-5-9-14-19)23(20-15-10-16-21(34-2)24(20)35-3)32-27(28-17)30-25(31-32)18-11-6-4-7-12-18/h4-16,23H,1-3H3,(H,29,33)(H,28,30,31)
InChIKeyYMBIITMOEJXYHS-UHFFFAOYSA-N
XLogP4.89
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 54.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 3308512) is 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1cccc(C2C(C(=O)Nc3ccccc3)=C(C)Nc3nc(-c4ccccc4)nn32)c1OC.
What is the InChIKey of 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is YMBIITMOEJXYHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O3/c1-17-22(26(33)29-19-13-8-5-9-14-19)23(20-15-10-16-21(34-2)24(20)35-3)32-27(28-17)30-25(31-32)18-11-6-4-7-12-18/h4-16,23H,1-3H3,(H,29,33)(H,28,30,31).
What are the key properties of 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 467.53 g/mol, XLogP of 4.89, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2,3-dimethoxyphenyl)-5-methyl-N,2-diphenyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 3308512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).