3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one

C9H14N2O — CID 89419767

IUPAC3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one
SMILESCC(C)[C@H](C)n1cnccc1=O
InChIInChI=1S/C9H14N2O/c1-7(2)8(3)11-6-10-5-4-9(11)12/h4-8H,1-3H3/t8-/m0/s1
InChIKeyGWYTVYYEBLKIDS-QMMMGPOBSA-N
MW166.22 g/mol
LogP1.46
Rot. Bonds2

About 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one

3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one (PubChem CID 89419767) has the molecular formula C9H14N2O and a molecular weight of 166.22 g/mol. Its IUPAC name is 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one
PubChem CID89419767
Molecular FormulaC9H14N2O
Molecular Weight166.22 g/mol
Exact Mass166.11
IUPAC Name3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one
SMILESCC(C)[C@H](C)n1cnccc1=O
InChIInChI=1S/C9H14N2O/c1-7(2)8(3)11-6-10-5-4-9(11)12/h4-8H,1-3H3/t8-/m0/s1
InChIKeyGWYTVYYEBLKIDS-QMMMGPOBSA-N
XLogP1.46
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500166.22
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one?
The IUPAC name of 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one (CID 89419767) is 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one.
What is the SMILES notation for 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one?
The canonical SMILES for 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one is CC(C)[C@H](C)n1cnccc1=O.
What is the InChIKey of 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one?
The InChIKey is GWYTVYYEBLKIDS-QMMMGPOBSA-N. The full InChI is InChI=1S/C9H14N2O/c1-7(2)8(3)11-6-10-5-4-9(11)12/h4-8H,1-3H3/t8-/m0/s1.
What are the key properties of 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one?
3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one has a molecular weight of 166.22 g/mol, XLogP of 1.46, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-3-methylbutan-2-yl]pyrimidin-4-one is sourced from PubChem (CID 89419767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).