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

C20H25N5O3 — CID 53048797

IUPACN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(OCC)cc1)c1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C20H25N5O3/c1-5-7-17(26)24(12-15-8-10-16(11-9-15)28-6-2)20-22-19-21-14(4)13(3)18(27)25(19)23-20/h8-11H,5-7,12H2,1-4H3,(H,21,22,23)
InChIKeyPADJCVKIIWRQOF-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.77
Rot. Bonds7

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

N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide (PubChem CID 53048797) has the molecular formula C20H25N5O3 and a molecular weight of 383.45 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]butanamide.

Molecular Properties

Compound NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide
PubChem CID53048797
Molecular FormulaC20H25N5O3
Molecular Weight383.45 g/mol
Exact Mass383.20
IUPAC NameN-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide
SMILESCCCC(=O)N(Cc1ccc(OCC)cc1)c1nc2nc(C)c(C)c(=O)n2[nH]1
InChIInChI=1S/C20H25N5O3/c1-5-7-17(26)24(12-15-8-10-16(11-9-15)28-6-2)20-22-19-21-14(4)13(3)18(27)25(19)23-20/h8-11H,5-7,12H2,1-4H3,(H,21,22,23)
InChIKeyPADJCVKIIWRQOF-UHFFFAOYSA-N
XLogP2.77
TPSA92.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.77
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-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]-4-fluorobenzamide
CID 53048801
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-methoxyphenyl)methyl]-4-methylbenzamide
CID 53046146
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)-N-[(4-fluorophenyl)methyl]-4-methoxybenzamide
CID 53046136
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-(6-butyl-5-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 53046255
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-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)cyclohexanecarboxamide
CID 53048833
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-cyanophenyl)methyl]-N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-3-methylbenzamide
CID 53048828

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]butanamide?
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]butanamide (CID 53048797) is N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide.
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]butanamide?
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]butanamide is CCCC(=O)N(Cc1ccc(OCC)cc1)c1nc2nc(C)c(C)c(=O)n2[nH]1.
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]butanamide?
The InChIKey is PADJCVKIIWRQOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O3/c1-5-7-17(26)24(12-15-8-10-16(11-9-15)28-6-2)20-22-19-21-14(4)13(3)18(27)25(19)23-20/h8-11H,5-7,12H2,1-4H3,(H,21,22,23).
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]butanamide?
N-(5,6-dimethyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)-N-[(4-ethoxyphenyl)methyl]butanamide has a molecular weight of 383.45 g/mol, XLogP of 2.77, 7 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]butanamide is sourced from PubChem (CID 53048797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).