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

C22H20FN5O3 — CID 53046136

IUPACN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(F)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H20FN5O3/c1-13-14(2)24-21-25-22(26-28(21)19(13)29)27(12-15-4-8-17(23)9-5-15)20(30)16-6-10-18(31-3)11-7-16/h4-11H,12H2,1-3H3,(H,24,25,26)
InChIKeyKCJNEKRMWNGUJU-UHFFFAOYSA-N
MW421.43 g/mol
LogP3.03
Rot. Bonds5

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

N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide (PubChem CID 53046136) has the molecular formula C22H20FN5O3 and a molecular weight of 421.43 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-fluorophenyl)methyl]-4-methoxybenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
PubChem CID53046136
Molecular FormulaC22H20FN5O3
Molecular Weight421.43 g/mol
Exact Mass421.16
IUPAC NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)N(Cc2ccc(F)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1
InChIInChI=1S/C22H20FN5O3/c1-13-14(2)24-21-25-22(26-28(21)19(13)29)27(12-15-4-8-17(23)9-5-15)20(30)16-6-10-18(31-3)11-7-16/h4-11H,12H2,1-3H3,(H,24,25,26)
InChIKeyKCJNEKRMWNGUJU-UHFFFAOYSA-N
XLogP3.03
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

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-(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-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]furan-2-carboxamide
CID 46270593
N-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide
CID 53048930
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-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53048797
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-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
CID 53048828
N-[(4-bromophenyl)methyl]-2-chloro-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)benzamide
CID 53048786
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
N-benzyl-4-fluoro-N-(4-methoxyphenyl)benzamide
CID 3724237

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-fluorophenyl)methyl]-4-methoxybenzamide?
The IUPAC name of 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) is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide.
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-fluorophenyl)methyl]-4-methoxybenzamide?
The canonical SMILES for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide is COc1ccc(C(=O)N(Cc2ccc(F)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-fluorophenyl)methyl]-4-methoxybenzamide?
The InChIKey is KCJNEKRMWNGUJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20FN5O3/c1-13-14(2)24-21-25-22(26-28(21)19(13)29)27(12-15-4-8-17(23)9-5-15)20(30)16-6-10-18(31-3)11-7-16/h4-11H,12H2,1-3H3,(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-fluorophenyl)methyl]-4-methoxybenzamide?
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide has a molecular weight of 421.43 g/mol, XLogP of 3.03, 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-fluorophenyl)methyl]-4-methoxybenzamide is sourced from PubChem (CID 53046136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).