2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one

C17H27FN4O2 — CID 154830593

IUPAC2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCN(C(=O)CC(C)(C)C)CC2)[nH]c(=O)c1F
InChIInChI=1S/C17H27FN4O2/c1-11(2)14-13(18)15(24)20-16(19-14)22-8-6-21(7-9-22)12(23)10-17(3,4)5/h11H,6-10H2,1-5H3,(H,19,20,24)
InChIKeyVQZXUOLLECZMGB-UHFFFAOYSA-N
MW338.43 g/mol
LogP2.12
Rot. Bonds3

About 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one

2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one (PubChem CID 154830593) has the molecular formula C17H27FN4O2 and a molecular weight of 338.43 g/mol. Its IUPAC name is 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
PubChem CID154830593
Molecular FormulaC17H27FN4O2
Molecular Weight338.43 g/mol
Exact Mass338.21
IUPAC Name2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one
SMILESCC(C)c1nc(N2CCN(C(=O)CC(C)(C)C)CC2)[nH]c(=O)c1F
InChIInChI=1S/C17H27FN4O2/c1-11(2)14-13(18)15(24)20-16(19-14)22-8-6-21(7-9-22)12(23)10-17(3,4)5/h11H,6-10H2,1-5H3,(H,19,20,24)
InChIKeyVQZXUOLLECZMGB-UHFFFAOYSA-N
XLogP2.12
TPSA69.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.43
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The IUPAC name of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one (CID 154830593) is 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one is CC(C)c1nc(N2CCN(C(=O)CC(C)(C)C)CC2)[nH]c(=O)c1F.
What is the InChIKey of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
The InChIKey is VQZXUOLLECZMGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27FN4O2/c1-11(2)14-13(18)15(24)20-16(19-14)22-8-6-21(7-9-22)12(23)10-17(3,4)5/h11H,6-10H2,1-5H3,(H,19,20,24).
What are the key properties of 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one?
2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one has a molecular weight of 338.43 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3,3-dimethylbutanoyl)piperazin-1-yl]-5-fluoro-4-propan-2-yl-1H-pyrimidin-6-one is sourced from PubChem (CID 154830593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).