7-(2-decoxypyrimidin-5-yl)heptan-2-ol

C21H38N2O2 — CID 22358445

IUPAC7-(2-decoxypyrimidin-5-yl)heptan-2-ol
SMILESCCCCCCCCCCOc1ncc(CCCCCC(C)O)cn1
InChIInChI=1S/C21H38N2O2/c1-3-4-5-6-7-8-9-13-16-25-21-22-17-20(18-23-21)15-12-10-11-14-19(2)24/h17-19,24H,3-16H2,1-2H3
InChIKeyYQWPHDKQHQFKEJ-UHFFFAOYSA-N
MW350.55 g/mol
LogP5.48
Rot. Bonds16

About 7-(2-decoxypyrimidin-5-yl)heptan-2-ol

7-(2-decoxypyrimidin-5-yl)heptan-2-ol (PubChem CID 22358445) has the molecular formula C21H38N2O2 and a molecular weight of 350.55 g/mol. Its IUPAC name is 7-(2-decoxypyrimidin-5-yl)heptan-2-ol.

Molecular Properties

Compound Name7-(2-decoxypyrimidin-5-yl)heptan-2-ol
PubChem CID22358445
Molecular FormulaC21H38N2O2
Molecular Weight350.55 g/mol
Exact Mass350.29
IUPAC Name7-(2-decoxypyrimidin-5-yl)heptan-2-ol
SMILESCCCCCCCCCCOc1ncc(CCCCCC(C)O)cn1
InChIInChI=1S/C21H38N2O2/c1-3-4-5-6-7-8-9-13-16-25-21-22-17-20(18-23-21)15-12-10-11-14-19(2)24/h17-19,24H,3-16H2,1-2H3
InChIKeyYQWPHDKQHQFKEJ-UHFFFAOYSA-N
XLogP5.48
TPSA55.24 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500350.55
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 7-(2-decoxypyrimidin-5-yl)heptan-2-ol?
The IUPAC name of 7-(2-decoxypyrimidin-5-yl)heptan-2-ol (CID 22358445) is 7-(2-decoxypyrimidin-5-yl)heptan-2-ol.
What is the SMILES notation for 7-(2-decoxypyrimidin-5-yl)heptan-2-ol?
The canonical SMILES for 7-(2-decoxypyrimidin-5-yl)heptan-2-ol is CCCCCCCCCCOc1ncc(CCCCCC(C)O)cn1.
What is the InChIKey of 7-(2-decoxypyrimidin-5-yl)heptan-2-ol?
The InChIKey is YQWPHDKQHQFKEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H38N2O2/c1-3-4-5-6-7-8-9-13-16-25-21-22-17-20(18-23-21)15-12-10-11-14-19(2)24/h17-19,24H,3-16H2,1-2H3.
What are the key properties of 7-(2-decoxypyrimidin-5-yl)heptan-2-ol?
7-(2-decoxypyrimidin-5-yl)heptan-2-ol has a molecular weight of 350.55 g/mol, XLogP of 5.48, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(2-decoxypyrimidin-5-yl)heptan-2-ol is sourced from PubChem (CID 22358445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).