N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

C20H25N5O2 — CID 53003490

IUPACN-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCCCCNC(=O)CCc1c(C)n(C)c2nc(-c3ccccc3)nn2c1=O
InChIInChI=1S/C20H25N5O2/c1-4-5-13-21-17(26)12-11-16-14(2)24(3)20-22-18(23-25(20)19(16)27)15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,21,26)
InChIKeyHHNFYZXATLCBAN-UHFFFAOYSA-N
MW367.45 g/mol
LogP2.25
Rot. Bonds7

About N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide

N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 53003490) has the molecular formula C20H25N5O2 and a molecular weight of 367.45 g/mol. Its IUPAC name is N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID53003490
Molecular FormulaC20H25N5O2
Molecular Weight367.45 g/mol
Exact Mass367.20
IUPAC NameN-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCCCCNC(=O)CCc1c(C)n(C)c2nc(-c3ccccc3)nn2c1=O
InChIInChI=1S/C20H25N5O2/c1-4-5-13-21-17(26)12-11-16-14(2)24(3)20-22-18(23-25(20)19(16)27)15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,21,26)
InChIKeyHHNFYZXATLCBAN-UHFFFAOYSA-N
XLogP2.25
TPSA81.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-butyl-3-[2-(4-chlorophenyl)-4,5-dimethyl-7-oxo-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl]propanamide
CID 53046358
N-(3-chlorophenyl)-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 53046278
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methylphenyl)acetamide
CID 53048564
3-(4-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-phenylpropanamide
CID 50753046
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
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-[(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
2-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(2-methoxyphenyl)acetamide
CID 53048549
3-[2-(3-methoxyphenyl)-4,5-dimethyl-7-oxopyrazolo[1,5-a]pyrimidin-6-yl]-N-(3-phenylpropyl)propanamide
CID 53030478
4,5-dimethyl-6-(2-morpholin-4-yl-2-oxoethyl)-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 50753841
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
2-(6-benzyl-5-methyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-4-yl)-N-(3-methoxypropyl)acetamide
CID 50754044

Frequently Asked Questions

What is the IUPAC name of N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 53003490) is N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is CCCCNC(=O)CCc1c(C)n(C)c2nc(-c3ccccc3)nn2c1=O.
What is the InChIKey of N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is HHNFYZXATLCBAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O2/c1-4-5-13-21-17(26)12-11-16-14(2)24(3)20-22-18(23-25(20)19(16)27)15-9-7-6-8-10-15/h6-10H,4-5,11-13H2,1-3H3,(H,21,26).
What are the key properties of N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 367.45 g/mol, XLogP of 2.25, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3-(4,5-dimethyl-7-oxo-2-phenyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 53003490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).