3-pyrimidin-5-ylpropyl acetate

C9H12N2O2 — CID 138974434

IUPAC3-pyrimidin-5-ylpropyl acetate
SMILESCC(=O)OCCCc1cncnc1
InChIInChI=1S/C9H12N2O2/c1-8(12)13-4-2-3-9-5-10-7-11-6-9/h5-7H,2-4H2,1H3
InChIKeyABOZPWUMFOTVLV-UHFFFAOYSA-N
MW180.21 g/mol
LogP0.97
Rot. Bonds4

About 3-pyrimidin-5-ylpropyl acetate

3-pyrimidin-5-ylpropyl acetate (PubChem CID 138974434) has the molecular formula C9H12N2O2 and a molecular weight of 180.21 g/mol. Its IUPAC name is 3-pyrimidin-5-ylpropyl acetate.

Molecular Properties

Compound Name3-pyrimidin-5-ylpropyl acetate
PubChem CID138974434
Molecular FormulaC9H12N2O2
Molecular Weight180.21 g/mol
Exact Mass180.09
IUPAC Name3-pyrimidin-5-ylpropyl acetate
SMILESCC(=O)OCCCc1cncnc1
InChIInChI=1S/C9H12N2O2/c1-8(12)13-4-2-3-9-5-10-7-11-6-9/h5-7H,2-4H2,1H3
InChIKeyABOZPWUMFOTVLV-UHFFFAOYSA-N
XLogP0.97
TPSA52.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.21
LogP ≤ 50.97
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

3-(Pyrimidin-5-yl)propanoic acid
CID 17889103
3-(2-Aminopyrimidin-5-yl)propan-1-ol
CID 66523862
Ethyl 2-(2-chloropyrimidin-5-yl)acetate
CID 57443497
3-([1,2,4]Triazolo[1,5-a]pyrimidin-6-yl)propyl acetate
CID 44577863
Potassium 3-(2-methoxypyrimidin-5-yl)propanoate
CID 177800250
3-(2-Aminopyrimidin-5-yl)propanoic acid
CID 50897575
Ethyl (pyrimidin-5-yl)acetate
CID 21471619
2-Methyl-5-(tetrahydro-2H-pyran-4-yl)pyrimidine
CID 132531110
N-methyl-N-[[(2R)-oxolan-2-yl]methyl]-5-propylpyrimidin-2-amine
CID 164635856
Methyl 3-[2-(trifluoromethyl)-5-pyrimidinyl]propanoate
CID 21936211
Methyl 3-[2-(fluoromethyl)pyrimidin-5-yl]propanoate
CID 117998724
Methyl 2-formyl-3-[2-(trifluoromethyl)pyrimidin-5-yl]propanoate
CID 123218852

Frequently Asked Questions

What is the IUPAC name of 3-pyrimidin-5-ylpropyl acetate?
The IUPAC name of 3-pyrimidin-5-ylpropyl acetate (CID 138974434) is 3-pyrimidin-5-ylpropyl acetate.
What is the SMILES notation for 3-pyrimidin-5-ylpropyl acetate?
The canonical SMILES for 3-pyrimidin-5-ylpropyl acetate is CC(=O)OCCCc1cncnc1.
What is the InChIKey of 3-pyrimidin-5-ylpropyl acetate?
The InChIKey is ABOZPWUMFOTVLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2/c1-8(12)13-4-2-3-9-5-10-7-11-6-9/h5-7H,2-4H2,1H3.
What are the key properties of 3-pyrimidin-5-ylpropyl acetate?
3-pyrimidin-5-ylpropyl acetate has a molecular weight of 180.21 g/mol, XLogP of 0.97, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrimidin-5-ylpropyl acetate is sourced from PubChem (CID 138974434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).