2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine

C17H33N3 — CID 18949780

IUPAC2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine
SMILESCCCCCCCCC1CCN(C2NC=CCN2)C1C
InChIInChI=1S/C17H33N3/c1-3-4-5-6-7-8-10-16-11-14-20(15(16)2)17-18-12-9-13-19-17/h9,12,15-19H,3-8,10-11,13-14H2,1-2H3
InChIKeyJRUVZLHLQMSHOW-UHFFFAOYSA-N
MW279.47 g/mol
LogP3.44
Rot. Bonds8

About 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine

2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine (PubChem CID 18949780) has the molecular formula C17H33N3 and a molecular weight of 279.47 g/mol. Its IUPAC name is 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine.

Molecular Properties

Compound Name2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine
PubChem CID18949780
Molecular FormulaC17H33N3
Molecular Weight279.47 g/mol
Exact Mass279.27
IUPAC Name2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine
SMILESCCCCCCCCC1CCN(C2NC=CCN2)C1C
InChIInChI=1S/C17H33N3/c1-3-4-5-6-7-8-10-16-11-14-20(15(16)2)17-18-12-9-13-19-17/h9,12,15-19H,3-8,10-11,13-14H2,1-2H3
InChIKeyJRUVZLHLQMSHOW-UHFFFAOYSA-N
XLogP3.44
TPSA27.30 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.47
LogP ≤ 53.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine?
The IUPAC name of 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine (CID 18949780) is 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine.
What is the SMILES notation for 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine?
The canonical SMILES for 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine is CCCCCCCCC1CCN(C2NC=CCN2)C1C.
What is the InChIKey of 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine?
The InChIKey is JRUVZLHLQMSHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H33N3/c1-3-4-5-6-7-8-10-16-11-14-20(15(16)2)17-18-12-9-13-19-17/h9,12,15-19H,3-8,10-11,13-14H2,1-2H3.
What are the key properties of 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine?
2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine has a molecular weight of 279.47 g/mol, XLogP of 3.44, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-3-octylpyrrolidin-1-yl)-1,2,3,4-tetrahydropyrimidine is sourced from PubChem (CID 18949780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).