4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine

C21H26N6O — CID 138387199

IUPAC4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine
SMILESCCCCCc1nc(-c2cnc(-c3cccnc3)nc2C)n(C2CCOC2)n1
InChIInChI=1S/C21H26N6O/c1-3-4-5-8-19-25-21(27(26-19)17-9-11-28-14-17)18-13-23-20(24-15(18)2)16-7-6-10-22-12-16/h6-7,10,12-13,17H,3-5,8-9,11,14H2,1-2H3
InChIKeyCOFSJAXKBSNOSR-UHFFFAOYSA-N
MW378.48 g/mol
LogP3.80
Rot. Bonds7

About 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine

4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine (PubChem CID 138387199) has the molecular formula C21H26N6O and a molecular weight of 378.48 g/mol. Its IUPAC name is 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine.

Molecular Properties

Compound Name4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine
PubChem CID138387199
Molecular FormulaC21H26N6O
Molecular Weight378.48 g/mol
Exact Mass378.22
IUPAC Name4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine
SMILESCCCCCc1nc(-c2cnc(-c3cccnc3)nc2C)n(C2CCOC2)n1
InChIInChI=1S/C21H26N6O/c1-3-4-5-8-19-25-21(27(26-19)17-9-11-28-14-17)18-13-23-20(24-15(18)2)16-7-6-10-22-12-16/h6-7,10,12-13,17H,3-5,8-9,11,14H2,1-2H3
InChIKeyCOFSJAXKBSNOSR-UHFFFAOYSA-N
XLogP3.80
TPSA78.61 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine?
The IUPAC name of 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine (CID 138387199) is 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine.
What is the SMILES notation for 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine?
The canonical SMILES for 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine is CCCCCc1nc(-c2cnc(-c3cccnc3)nc2C)n(C2CCOC2)n1.
What is the InChIKey of 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine?
The InChIKey is COFSJAXKBSNOSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N6O/c1-3-4-5-8-19-25-21(27(26-19)17-9-11-28-14-17)18-13-23-20(24-15(18)2)16-7-6-10-22-12-16/h6-7,10,12-13,17H,3-5,8-9,11,14H2,1-2H3.
What are the key properties of 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine?
4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine has a molecular weight of 378.48 g/mol, XLogP of 3.80, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-[2-(oxolan-3-yl)-5-pentyl-1,2,4-triazol-3-yl]-2-pyridin-3-ylpyrimidine is sourced from PubChem (CID 138387199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).