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

C23H20N6O2 — CID 53048828

IUPACN-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccc(C#N)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)c1
InChIInChI=1S/C23H20N6O2/c1-14-5-4-6-19(11-14)21(31)28(13-18-9-7-17(12-24)8-10-18)23-26-22-25-16(3)15(2)20(30)29(22)27-23/h4-11H,13H2,1-3H3,(H,25,26,27)
InChIKeyLZJQONNDVRSXSJ-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.06
Rot. Bonds4

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

N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide (PubChem CID 53048828) has the molecular formula C23H20N6O2 and a molecular weight of 412.45 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
PubChem CID53048828
Molecular FormulaC23H20N6O2
Molecular Weight412.45 g/mol
Exact Mass412.16
IUPAC NameN-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
SMILESCc1cccc(C(=O)N(Cc2ccc(C#N)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)c1
InChIInChI=1S/C23H20N6O2/c1-14-5-4-6-19(11-14)21(31)28(13-18-9-7-17(12-24)8-10-18)23-26-22-25-16(3)15(2)20(30)29(22)27-23/h4-11H,13H2,1-3H3,(H,25,26,27)
InChIKeyLZJQONNDVRSXSJ-UHFFFAOYSA-N
XLogP3.06
TPSA107.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
CID 53048816
N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 50753136
N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 53048833
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
CID 53046146
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
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 53046136
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide
CID 53048801
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-4-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide
CID 53048770
N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-cyanophenyl)methyl]furan-2-carboxamide
CID 53048945
N-[(4-chlorophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)thiophene-2-carboxamide
CID 46270592
2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]benzamide
CID 53048805
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53048797

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide (CID 53048828) is N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide is Cc1cccc(C(=O)N(Cc2ccc(C#N)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
The InChIKey is LZJQONNDVRSXSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20N6O2/c1-14-5-4-6-19(11-14)21(31)28(13-18-9-7-17(12-24)8-10-18)23-26-22-25-16(3)15(2)20(30)29(22)27-23/h4-11H,13H2,1-3H3,(H,25,26,27).
What are the key properties of N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide?
N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide has a molecular weight of 412.45 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide is sourced from PubChem (CID 53048828), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).