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

C23H22FN5O3 — CID 53048801

IUPACN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide
SMILESCCOc1ccc(CN(C(=O)c2ccc(F)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1
InChIInChI=1S/C23H22FN5O3/c1-4-32-19-11-5-16(6-12-19)13-28(21(31)17-7-9-18(24)10-8-17)23-26-22-25-15(3)14(2)20(30)29(22)27-23/h5-12H,4,13H2,1-3H3,(H,25,26,27)
InChIKeyWDRGMUBRMWUCLL-UHFFFAOYSA-N
MW435.46 g/mol
LogP3.42
Rot. Bonds6

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

N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide (PubChem CID 53048801) has the molecular formula C23H22FN5O3 and a molecular weight of 435.46 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-ethoxyphenyl)methyl]-4-fluorobenzamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide
PubChem CID53048801
Molecular FormulaC23H22FN5O3
Molecular Weight435.46 g/mol
Exact Mass435.17
IUPAC NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide
SMILESCCOc1ccc(CN(C(=O)c2ccc(F)cc2)c2nc3nc(C)c(C)c(=O)n3[nH]2)cc1
InChIInChI=1S/C23H22FN5O3/c1-4-32-19-11-5-16(6-12-19)13-28(21(31)17-7-9-18(24)10-8-17)23-26-22-25-15(3)14(2)20(30)29(22)27-23/h5-12H,4,13H2,1-3H3,(H,25,26,27)
InChIKeyWDRGMUBRMWUCLL-UHFFFAOYSA-N
XLogP3.42
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 53.42
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-fluorophenyl)methyl]-4-methoxybenzamide
CID 53046136
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-(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-ethoxyphenyl)methyl]butanamide
CID 53048797
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
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-fluorophenyl)methyl]furan-2-carboxamide
CID 46270593
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)-3-methylbenzamide
CID 53048828
N-[(4-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)butanamide
CID 53048816
4-ethoxy-N-[(4-fluorophenyl)methyl]-N-methylbenzamide
CID 78770402
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

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-ethoxyphenyl)methyl]-4-fluorobenzamide?
The IUPAC name of 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) is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide.
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-ethoxyphenyl)methyl]-4-fluorobenzamide?
The canonical SMILES for N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide is CCOc1ccc(CN(C(=O)c2ccc(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-ethoxyphenyl)methyl]-4-fluorobenzamide?
The InChIKey is WDRGMUBRMWUCLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O3/c1-4-32-19-11-5-16(6-12-19)13-28(21(31)17-7-9-18(24)10-8-17)23-26-22-25-15(3)14(2)20(30)29(22)27-23/h5-12H,4,13H2,1-3H3,(H,25,26,27).
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-ethoxyphenyl)methyl]-4-fluorobenzamide?
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide has a molecular weight of 435.46 g/mol, XLogP of 3.42, 6 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-ethoxyphenyl)methyl]-4-fluorobenzamide is sourced from PubChem (CID 53048801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).