3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide

C27H25N5O2 — CID 53046296

IUPAC3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide
SMILESCCn1c(C)c(CCC(=O)Nc2cccc3ccccc23)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C27H25N5O2/c1-3-31-18(2)21(26(34)32-27(31)29-25(30-32)20-11-5-4-6-12-20)16-17-24(33)28-23-15-9-13-19-10-7-8-14-22(19)23/h4-15H,3,16-17H2,1-2H3,(H,28,33)
InChIKeyPMJAWTKBUHJUEO-UHFFFAOYSA-N
MW451.53 g/mol
LogP4.61
Rot. Bonds6

About 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide

3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide (PubChem CID 53046296) has the molecular formula C27H25N5O2 and a molecular weight of 451.53 g/mol. Its IUPAC name is 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide.

Molecular Properties

Compound Name3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide
PubChem CID53046296
Molecular FormulaC27H25N5O2
Molecular Weight451.53 g/mol
Exact Mass451.20
IUPAC Name3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide
SMILESCCn1c(C)c(CCC(=O)Nc2cccc3ccccc23)c(=O)n2nc(-c3ccccc3)nc12
InChIInChI=1S/C27H25N5O2/c1-3-31-18(2)21(26(34)32-27(31)29-25(30-32)20-11-5-4-6-12-20)16-17-24(33)28-23-15-9-13-19-10-7-8-14-22(19)23/h4-15H,3,16-17H2,1-2H3,(H,28,33)
InChIKeyPMJAWTKBUHJUEO-UHFFFAOYSA-N
XLogP4.61
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(4-fluorophenyl)propanamide
CID 53046304
N-(2,3-dimethylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50753032
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
2-[5-methyl-2-(4-methylphenyl)-7-oxo-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]-N-naphthalen-1-ylacetamide
CID 53048689
N-(3-chlorophenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50752961
N-[(2S)-butan-2-yl]-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 92736795
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53046278
N-(3-chloro-4-methylphenyl)-3-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 50753071
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53003490
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methylphenyl)acetamide
CID 53048564
N-(2-ethoxyphenyl)-2-(5-methyl-7-oxo-2-phenyl-4-prop-2-enyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)acetamide
CID 53048607
2-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-cyclopropylacetamide
CID 53048673

Frequently Asked Questions

What is the IUPAC name of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide?
The IUPAC name of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide (CID 53046296) is 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide.
What is the SMILES notation for 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide?
The canonical SMILES for 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide is CCn1c(C)c(CCC(=O)Nc2cccc3ccccc23)c(=O)n2nc(-c3ccccc3)nc12.
What is the InChIKey of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide?
The InChIKey is PMJAWTKBUHJUEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N5O2/c1-3-31-18(2)21(26(34)32-27(31)29-25(30-32)20-11-5-4-6-12-20)16-17-24(33)28-23-15-9-13-19-10-7-8-14-22(19)23/h4-15H,3,16-17H2,1-2H3,(H,28,33).
What are the key properties of 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide?
3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide has a molecular weight of 451.53 g/mol, XLogP of 4.61, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-ethyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-naphthalen-1-ylpropanamide is sourced from PubChem (CID 53046296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).