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

C23H23N5O3 — CID 53046146

IUPACN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(C)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1
InChIInChI=1S/C23H23N5O3/c1-14-5-9-18(10-6-14)21(30)27(13-17-7-11-19(31-4)12-8-17)23-25-22-24-16(3)15(2)20(29)28(22)26-23/h5-12H,13H2,1-4H3,(H,24,25,26)
InChIKeyWBFGXZPTHLKIHY-UHFFFAOYSA-N
MW417.47 g/mol
LogP3.20
Rot. Bonds5

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

N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide (PubChem CID 53046146) has the molecular formula C23H23N5O3 and a molecular weight of 417.47 g/mol. Its IUPAC name is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
PubChem CID53046146
Molecular FormulaC23H23N5O3
Molecular Weight417.47 g/mol
Exact Mass417.18
IUPAC NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide
SMILESCOc1ccc(CN(C(=O)c2ccc(C)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1
InChIInChI=1S/C23H23N5O3/c1-14-5-9-18(10-6-14)21(30)27(13-17-7-11-19(31-4)12-8-17)23-25-22-24-16(3)15(2)20(29)28(22)26-23/h5-12H,13H2,1-4H3,(H,24,25,26)
InChIKeyWBFGXZPTHLKIHY-UHFFFAOYSA-N
XLogP3.20
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 53.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide?
The IUPAC name of 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) is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide.
What is the SMILES notation for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide?
The canonical SMILES for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide is COc1ccc(CN(C(=O)c2ccc(C)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1.
What is the InChIKey of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide?
The InChIKey is WBFGXZPTHLKIHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3/c1-14-5-9-18(10-6-14)21(30)27(13-17-7-11-19(31-4)12-8-17)23-25-22-24-16(3)15(2)20(29)28(22)26-23/h5-12H,13H2,1-4H3,(H,24,25,26).
What are the key properties of N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide?
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide has a molecular weight of 417.47 g/mol, XLogP of 3.20, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methoxyphenyl)methyl]-4-methylbenzamide is sourced from PubChem (CID 53046146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).