2-pentan-3-yl-1H-pyrimidin-6-one

C9H14N2O — CID 62312550

IUPAC2-pentan-3-yl-1H-pyrimidin-6-one
SMILESCCC(CC)c1nccc(=O)[nH]1
InChIInChI=1S/C9H14N2O/c1-3-7(4-2)9-10-6-5-8(12)11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyBAGZEIPKWBIVRN-UHFFFAOYSA-N
MW166.22 g/mol
LogP1.67
Rot. Bonds3

About 2-pentan-3-yl-1H-pyrimidin-6-one

2-pentan-3-yl-1H-pyrimidin-6-one (PubChem CID 62312550) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 2-pentan-3-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-pentan-3-yl-1H-pyrimidin-6-one
PubChem CID62312550
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name2-pentan-3-yl-1H-pyrimidin-6-one
SMILESCCC(CC)c1nccc(=O)[nH]1
InChIInChI=1S/C9H14N2O/c1-3-7(4-2)9-10-6-5-8(12)11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12)
InChIKeyBAGZEIPKWBIVRN-UHFFFAOYSA-N
XLogP1.67
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-pentan-3-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-pentan-3-yl-1H-pyrimidin-6-one (CID 62312550) is 2-pentan-3-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-pentan-3-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-pentan-3-yl-1H-pyrimidin-6-one is CCC(CC)c1nccc(=O)[nH]1.
What is the InChIKey of 2-pentan-3-yl-1H-pyrimidin-6-one?
The InChIKey is BAGZEIPKWBIVRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O/c1-3-7(4-2)9-10-6-5-8(12)11-9/h5-7H,3-4H2,1-2H3,(H,10,11,12).
What are the key properties of 2-pentan-3-yl-1H-pyrimidin-6-one?
2-pentan-3-yl-1H-pyrimidin-6-one has a molecular weight of 166.22 g/mol, XLogP of 1.67, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-pentan-3-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 62312550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).