pyrimidin-4-yl hexanoate

C10H14N2O2 — CID 163377842

IUPACpyrimidin-4-yl hexanoate
SMILESCCCCCC(=O)Oc1ccncn1
InChIInChI=1S/C10H14N2O2/c1-2-3-4-5-10(13)14-9-6-7-11-8-12-9/h6-8H,2-5H2,1H3
InChIKeyOZQCBIZIDIJTAV-UHFFFAOYSA-N
MW194.23 g/mol
LogP1.96
Rot. Bonds5

About pyrimidin-4-yl hexanoate

pyrimidin-4-yl hexanoate (PubChem CID 163377842) has the molecular formula C10H14N2O2 and a molecular weight of 194.23 g/mol. Its IUPAC name is pyrimidin-4-yl hexanoate.

Molecular Properties

Compound Namepyrimidin-4-yl hexanoate
PubChem CID163377842
Molecular FormulaC10H14N2O2
Molecular Weight194.23 g/mol
Exact Mass194.11
IUPAC Namepyrimidin-4-yl hexanoate
SMILESCCCCCC(=O)Oc1ccncn1
InChIInChI=1S/C10H14N2O2/c1-2-3-4-5-10(13)14-9-6-7-11-8-12-9/h6-8H,2-5H2,1H3
InChIKeyOZQCBIZIDIJTAV-UHFFFAOYSA-N
XLogP1.96
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.23
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2,4-Diethoxypyrimidine
CID 224854
Pyrimidine, 2,4-bis(1,1-dimethylethoxy)-
CID 901709
4-Butoxypyrimidine
CID 21524439
Pyrimidin-4-yl 2,2,2-trifluoroacetate
CID 18536671
(5-Fluoropyrimidin-4-yl) butanoate
CID 123818562
[2-(2,2,2-Trifluoroacetyl)oxypyrimidin-4-yl] 2,2,2-trifluoroacetate
CID 140501911
(2-Methylpyrimidin-4-yl) 2,2,2-trifluoroacetate
CID 143824899
2-Fluoro-4-pentoxypyrimidine
CID 151029589
(2-Fluoropyrimidin-4-yl) prop-2-enoate
CID 170562816
[2-(Trifluoromethyl)pyrimidin-4-yl] acetate
CID 174538679
4-Ethoxy-2-methoxypyrimidine
CID 54231569
2-Chloro-4-[1-(methoxycarbonyl)ethoxy]pyrimidine
CID 12056741

Frequently Asked Questions

What is the IUPAC name of pyrimidin-4-yl hexanoate?
The IUPAC name of pyrimidin-4-yl hexanoate (CID 163377842) is pyrimidin-4-yl hexanoate.
What is the SMILES notation for pyrimidin-4-yl hexanoate?
The canonical SMILES for pyrimidin-4-yl hexanoate is CCCCCC(=O)Oc1ccncn1.
What is the InChIKey of pyrimidin-4-yl hexanoate?
The InChIKey is OZQCBIZIDIJTAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N2O2/c1-2-3-4-5-10(13)14-9-6-7-11-8-12-9/h6-8H,2-5H2,1H3.
What are the key properties of pyrimidin-4-yl hexanoate?
pyrimidin-4-yl hexanoate has a molecular weight of 194.23 g/mol, XLogP of 1.96, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for pyrimidin-4-yl hexanoate is sourced from PubChem (CID 163377842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).