N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide

C29H24N6O2 — CID 53048881

IUPACN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2cccc(C#N)c2)c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C29H24N6O2/c1-19-11-13-24(14-12-19)26(36)34(18-23-10-6-9-22(15-23)17-30)29-32-28-31-20(2)25(27(37)35(28)33-29)16-21-7-4-3-5-8-21/h3-15H,16,18H2,1-2H3,(H,31,32,33)
InChIKeyNSKUUBDQBMTZST-UHFFFAOYSA-N
MW488.55 g/mol
LogP4.34
Rot. Bonds6

About N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide

N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide (PubChem CID 53048881) has the molecular formula C29H24N6O2 and a molecular weight of 488.55 g/mol. Its IUPAC name is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide
PubChem CID53048881
Molecular FormulaC29H24N6O2
Molecular Weight488.55 g/mol
Exact Mass488.20
IUPAC NameN-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide
SMILESCc1ccc(C(=O)N(Cc2cccc(C#N)c2)c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1
InChIInChI=1S/C29H24N6O2/c1-19-11-13-24(14-12-19)26(36)34(18-23-10-6-9-22(15-23)17-30)29-32-28-31-20(2)25(27(37)35(28)33-29)16-21-7-4-3-5-8-21/h3-15H,16,18H2,1-2H3,(H,31,32,33)
InChIKeyNSKUUBDQBMTZST-UHFFFAOYSA-N
XLogP4.34
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.55
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide?
The IUPAC name of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide (CID 53048881) is N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide is Cc1ccc(C(=O)N(Cc2cccc(C#N)c2)c2nc3nc(C)c(Cc4ccccc4)c(=O)n3[nH]2)cc1.
What is the InChIKey of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide?
The InChIKey is NSKUUBDQBMTZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24N6O2/c1-19-11-13-24(14-12-19)26(36)34(18-23-10-6-9-22(15-23)17-30)29-32-28-31-20(2)25(27(37)35(28)33-29)16-21-7-4-3-5-8-21/h3-15H,16,18H2,1-2H3,(H,31,32,33).
What are the key properties of N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide?
N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide has a molecular weight of 488.55 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-benzyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(3-cyanophenyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 53048881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).