2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one

C8H11FN2O — CID 170730655

IUPAC2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C(C)CF)n1
InChIInChI=1S/C8H11FN2O/c1-5(4-9)8-10-6(2)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKeySBJCJFDXMIDJBH-UHFFFAOYSA-N
MW170.19 g/mol
LogP1.15
Rot. Bonds2

About 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one

2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one (PubChem CID 170730655) has the molecular formula C8H11FN2O and a molecular weight of 170.19 g/mol. Its IUPAC name is 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one
PubChem CID170730655
Molecular FormulaC8H11FN2O
Molecular Weight170.19 g/mol
Exact Mass170.09
IUPAC Name2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(C(C)CF)n1
InChIInChI=1S/C8H11FN2O/c1-5(4-9)8-10-6(2)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12)
InChIKeySBJCJFDXMIDJBH-UHFFFAOYSA-N
XLogP1.15
TPSA45.75 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 51.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one (CID 170730655) is 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(C(C)CF)n1.
What is the InChIKey of 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one?
The InChIKey is SBJCJFDXMIDJBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11FN2O/c1-5(4-9)8-10-6(2)3-7(12)11-8/h3,5H,4H2,1-2H3,(H,10,11,12).
What are the key properties of 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one?
2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one has a molecular weight of 170.19 g/mol, XLogP of 1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-fluoropropan-2-yl)-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 170730655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).