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

C20H23N7O — CID 51222002

IUPACN-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C20H23N7O/c1-14-16(15(2)27-20(25-14)22-12-24-27)8-9-19(28)21-10-5-11-26-13-23-17-6-3-4-7-18(17)26/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,21,28)
InChIKeyDRLYSAUEAUEVJD-UHFFFAOYSA-N
MW377.45 g/mol
LogP2.23
Rot. Bonds7

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

N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (PubChem CID 51222002) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.

Molecular Properties

Compound NameN-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
PubChem CID51222002
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC NameN-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
SMILESCc1nc2ncnn2c(C)c1CCC(=O)NCCCn1cnc2ccccc21
InChIInChI=1S/C20H23N7O/c1-14-16(15(2)27-20(25-14)22-12-24-27)8-9-19(28)21-10-5-11-26-13-23-17-6-3-4-7-18(17)26/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,21,28)
InChIKeyDRLYSAUEAUEVJD-UHFFFAOYSA-N
XLogP2.23
TPSA90.00 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-butyl-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 18106246
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(1,3,5-trimethylpyrazol-4-yl)ethyl]propanamide
CID 86930032
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-methylbutyl)propanamide
CID 20863517
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(1-ethylbenzimidazol-2-yl)methyl]propanamide
CID 18116717
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[(3R)-3-phenylbutyl]propanamide
CID 52508735
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(2-methylphenoxy)ethyl]propanamide
CID 47064558
N-[2-(4-aminophenyl)ethyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide
CID 119547739
N-[3-(benzimidazol-1-yl)propyl]-3-(3-methylphenyl)propanamide
CID 51277131
N-[3-(benzimidazol-1-yl)propyl]-4-chlorobutanamide
CID 63308679
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-ethyl-1,2,4-triazol-3-yl)ethyl]propanamide
CID 118784581
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-[2-(4-sulfamoylphenyl)ethyl]propanamide
CID 27538607
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-N-(3-oxo-3-pyrrolidin-1-ylpropyl)propanamide
CID 18157120

Frequently Asked Questions

What is the IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The IUPAC name of N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide (CID 51222002) is N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide.
What is the SMILES notation for N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The canonical SMILES for N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is Cc1nc2ncnn2c(C)c1CCC(=O)NCCCn1cnc2ccccc21.
What is the InChIKey of N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
The InChIKey is DRLYSAUEAUEVJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N7O/c1-14-16(15(2)27-20(25-14)22-12-24-27)8-9-19(28)21-10-5-11-26-13-23-17-6-3-4-7-18(17)26/h3-4,6-7,12-13H,5,8-11H2,1-2H3,(H,21,28).
What are the key properties of N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide?
N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide has a molecular weight of 377.45 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzimidazol-1-yl)propyl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanamide is sourced from PubChem (CID 51222002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).