1-pentylpyrimidin-2-one

C9H14N2O — CID 67610147

IUPAC1-pentylpyrimidin-2-one
SMILESCCCCCn1cccnc1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-7-11-8-5-6-10-9(11)12/h5-6,8H,2-4,7H2,1H3
InChIKeyJDHZNFWTPRMNCV-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.43
Rot. Bonds4

About 1-pentylpyrimidin-2-one

1-pentylpyrimidin-2-one (PubChem CID 67610147) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 1-pentylpyrimidin-2-one.

Molecular Properties

Compound Name1-pentylpyrimidin-2-one
PubChem CID67610147
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name1-pentylpyrimidin-2-one
SMILESCCCCCn1cccnc1=O
InChIInChI=1S/C9H14N2O/c1-2-3-4-7-11-8-5-6-10-9(11)12/h5-6,8H,2-4,7H2,1H3
InChIKeyJDHZNFWTPRMNCV-UHFFFAOYSA-N
XLogP1.43
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.43
H-Bond Donors ≤ 50
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 1-pentylpyrimidin-2-one?
The IUPAC name of 1-pentylpyrimidin-2-one (CID 67610147) is 1-pentylpyrimidin-2-one.
What is the SMILES notation for 1-pentylpyrimidin-2-one?
The canonical SMILES for 1-pentylpyrimidin-2-one is CCCCCn1cccnc1=O.
What is the InChIKey of 1-pentylpyrimidin-2-one?
The InChIKey is JDHZNFWTPRMNCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-2-3-4-7-11-8-5-6-10-9(11)12/h5-6,8H,2-4,7H2,1H3.
What are the key properties of 1-pentylpyrimidin-2-one?
1-pentylpyrimidin-2-one has a molecular weight of 166.22 g/mol, XLogP of 1.43, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-pentylpyrimidin-2-one is sourced from PubChem (CID 67610147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).