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

C24H24FN5O2 — CID 53048770

IUPACN-(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
SMILESCc1nc2nc(N(Cc3ccc(C(C)C)cc3)C(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C
InChIInChI=1S/C24H24FN5O2/c1-14(2)18-7-5-17(6-8-18)13-29(22(32)19-9-11-20(25)12-10-19)24-27-23-26-16(4)15(3)21(31)30(23)28-24/h5-12,14H,13H2,1-4H3,(H,26,27,28)
InChIKeyHPLLBBLJSMYHRH-UHFFFAOYSA-N
MW433.49 g/mol
LogP4.14
Rot. Bonds5

About 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

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 (PubChem CID 53048770) has the molecular formula C24H24FN5O2 and a molecular weight of 433.49 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-(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
PubChem CID53048770
Molecular FormulaC24H24FN5O2
Molecular Weight433.49 g/mol
Exact Mass433.19
IUPAC NameN-(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
SMILESCc1nc2nc(N(Cc3ccc(C(C)C)cc3)C(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C
InChIInChI=1S/C24H24FN5O2/c1-14(2)18-7-5-17(6-8-18)13-29(22(32)19-9-11-20(25)12-10-19)24-27-23-26-16(4)15(3)21(31)30(23)28-24/h5-12,14H,13H2,1-4H3,(H,26,27,28)
InChIKeyHPLLBBLJSMYHRH-UHFFFAOYSA-N
XLogP4.14
TPSA83.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.49
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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-(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-[(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-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-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-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-[(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-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53048797
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-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 53048833

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)-4-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1nc2nc(N(Cc3ccc(C(C)C)cc3)C(=O)c3ccc(F)cc3)[nH]n2c(=O)c1C.
What is the InChIKey of 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?
The InChIKey is HPLLBBLJSMYHRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24FN5O2/c1-14(2)18-7-5-17(6-8-18)13-29(22(32)19-9-11-20(25)12-10-19)24-27-23-26-16(4)15(3)21(31)30(23)28-24/h5-12,14H,13H2,1-4H3,(H,26,27,28).
What are the key properties of 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?
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 has a molecular weight of 433.49 g/mol, XLogP of 4.14, 5 rotatable bonds, 1 hydrogen bond donors, and 5 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)-4-fluoro-N-[(4-propan-2-ylphenyl)methyl]benzamide is sourced from PubChem (CID 53048770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).