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

C22H23N5O3 — CID 666306

IUPACN-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C22H23N5O3/c1-14-19(21(28)23-12-15-7-5-4-6-8-15)20(27-22(26-14)24-13-25-27)16-9-10-17(29-2)18(11-16)30-3/h4-11,13,20H,12H2,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyCFHOSOJNGDZDIW-UHFFFAOYSA-N
MW405.46 g/mol
LogP2.90
Rot. Bonds6

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

N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 666306) has the molecular formula C22H23N5O3 and a molecular weight of 405.46 g/mol. Its IUPAC name is N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID666306
Molecular FormulaC22H23N5O3
Molecular Weight405.46 g/mol
Exact Mass405.18
IUPAC NameN-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC
InChIInChI=1S/C22H23N5O3/c1-14-19(21(28)23-12-15-7-5-4-6-8-15)20(27-22(26-14)24-13-25-27)16-9-10-17(29-2)18(11-16)30-3/h4-11,13,20H,12H2,1-3H3,(H,23,28)(H,24,25,26)
InChIKeyCFHOSOJNGDZDIW-UHFFFAOYSA-N
XLogP2.90
TPSA90.30 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.46
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 666306) is N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(C2C(C(=O)NCc3ccccc3)=C(C)Nc3ncnn32)cc1OC.
What is the InChIKey of N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is CFHOSOJNGDZDIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3/c1-14-19(21(28)23-12-15-7-5-4-6-8-15)20(27-22(26-14)24-13-25-27)16-9-10-17(29-2)18(11-16)30-3/h4-11,13,20H,12H2,1-3H3,(H,23,28)(H,24,25,26).
What are the key properties of N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 405.46 g/mol, XLogP of 2.90, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-7-(3,4-dimethoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 666306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).