3-pyrimidin-5-ylnonanoic acid

C13H20N2O2 — CID 151003204

IUPAC3-pyrimidin-5-ylnonanoic acid
SMILESCCCCCCC(CC(=O)O)c1cncnc1
InChIInChI=1S/C13H20N2O2/c1-2-3-4-5-6-11(7-13(16)17)12-8-14-10-15-9-12/h8-11H,2-7H2,1H3,(H,16,17)
InChIKeyLUNYGFVWSFFKKM-UHFFFAOYSA-N
MW236.31 g/mol
LogP3.01
Rot. Bonds8

About 3-pyrimidin-5-ylnonanoic acid

3-pyrimidin-5-ylnonanoic acid (PubChem CID 151003204) has the molecular formula C13H20N2O2 and a molecular weight of 236.31 g/mol. Its IUPAC name is 3-pyrimidin-5-ylnonanoic acid.

Molecular Properties

Compound Name3-pyrimidin-5-ylnonanoic acid
PubChem CID151003204
Molecular FormulaC13H20N2O2
Molecular Weight236.31 g/mol
Exact Mass236.15
IUPAC Name3-pyrimidin-5-ylnonanoic acid
SMILESCCCCCCC(CC(=O)O)c1cncnc1
InChIInChI=1S/C13H20N2O2/c1-2-3-4-5-6-11(7-13(16)17)12-8-14-10-15-9-12/h8-11H,2-7H2,1H3,(H,16,17)
InChIKeyLUNYGFVWSFFKKM-UHFFFAOYSA-N
XLogP3.01
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.31
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-pyrimidin-5-yltridecan-1-ol
CID 102924013
1-pyrimidin-5-ylheptan-1-ol
CID 63901616
3-(3,5-diethyl-4-hydroxyphenyl)nonadecanoic acid
CID 118862062
3-(3,5-diethyl-4-hydroxyphenyl)tricosanoic acid
CID 118862198
1-pyrimidin-5-ylhexan-1-ol
CID 15889672
3-[4-hydroxy-3,5-di(propan-2-yl)phenyl]icosanoic acid
CID 118862054
3-(3-ethyl-4-hydroxy-5-methylphenyl)pentadecanoic acid
CID 118862120
3-(3-tert-butyl-5-ethyl-4-hydroxyphenyl)tridecanoic acid
CID 118862170
3-heptylpentanedioic acid
CID 14574131
3-tetradecyloctadecanoic acid
CID 18954670
3-thiophen-2-yloctanoic acid
CID 57187162
3-(3-tert-butyl-4-hydroxy-5-propan-2-ylphenyl)nonadecanoic acid
CID 118862129

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-ylnonanoic acid?
The IUPAC name of 3-pyrimidin-5-ylnonanoic acid (CID 151003204) is 3-pyrimidin-5-ylnonanoic acid.
What is the SMILES notation for 3-pyrimidin-5-ylnonanoic acid?
The canonical SMILES for 3-pyrimidin-5-ylnonanoic acid is CCCCCCC(CC(=O)O)c1cncnc1.
What is the InChIKey of 3-pyrimidin-5-ylnonanoic acid?
The InChIKey is LUNYGFVWSFFKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2/c1-2-3-4-5-6-11(7-13(16)17)12-8-14-10-15-9-12/h8-11H,2-7H2,1H3,(H,16,17).
What are the key properties of 3-pyrimidin-5-ylnonanoic acid?
3-pyrimidin-5-ylnonanoic acid has a molecular weight of 236.31 g/mol, XLogP of 3.01, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-ylnonanoic acid is sourced from PubChem (CID 151003204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).