N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide

C17H24N6O2 — CID 170279391

IUPACN-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide
SMILESCC(C)C(C=O)NC(=O)CCCCCn1cc(-c2cncnc2)nn1
InChIInChI=1S/C17H24N6O2/c1-13(2)16(11-24)20-17(25)6-4-3-5-7-23-10-15(21-22-23)14-8-18-12-19-9-14/h8-13,16H,3-7H2,1-2H3,(H,20,25)
InChIKeyDMSUDCSXBCJVQY-UHFFFAOYSA-N
MW344.42 g/mol
LogP1.64
Rot. Bonds10

About N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide

N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide (PubChem CID 170279391) has the molecular formula C17H24N6O2 and a molecular weight of 344.42 g/mol. Its IUPAC name is N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide.

Molecular Properties

Compound NameN-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide
PubChem CID170279391
Molecular FormulaC17H24N6O2
Molecular Weight344.42 g/mol
Exact Mass344.20
IUPAC NameN-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide
SMILESCC(C)C(C=O)NC(=O)CCCCCn1cc(-c2cncnc2)nn1
InChIInChI=1S/C17H24N6O2/c1-13(2)16(11-24)20-17(25)6-4-3-5-7-23-10-15(21-22-23)14-8-18-12-19-9-14/h8-13,16H,3-7H2,1-2H3,(H,20,25)
InChIKeyDMSUDCSXBCJVQY-UHFFFAOYSA-N
XLogP1.64
TPSA102.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.42
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide?
The IUPAC name of N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide (CID 170279391) is N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide.
What is the SMILES notation for N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide?
The canonical SMILES for N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide is CC(C)C(C=O)NC(=O)CCCCCn1cc(-c2cncnc2)nn1.
What is the InChIKey of N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide?
The InChIKey is DMSUDCSXBCJVQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N6O2/c1-13(2)16(11-24)20-17(25)6-4-3-5-7-23-10-15(21-22-23)14-8-18-12-19-9-14/h8-13,16H,3-7H2,1-2H3,(H,20,25).
What are the key properties of N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide?
N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide has a molecular weight of 344.42 g/mol, XLogP of 1.64, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-1-oxobutan-2-yl)-6-(4-pyrimidin-5-yltriazol-1-yl)hexanamide is sourced from PubChem (CID 170279391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).