3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one

C10H13F3N2O3S — CID 18549225

IUPAC3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCCn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C10H13F3N2O3S/c1-3-4-5-15-8(16)6-7(10(11,12)13)14-9(15)19(2,17)18/h6H,3-5H2,1-2H3
InChIKeyDIYCLNIQHYREKO-UHFFFAOYSA-N
MW298.29 g/mol
LogP1.47
Rot. Bonds4

About 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one

3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one (PubChem CID 18549225) has the molecular formula C10H13F3N2O3S and a molecular weight of 298.29 g/mol. Its IUPAC name is 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one.

Molecular Properties

Compound Name3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
PubChem CID18549225
Molecular FormulaC10H13F3N2O3S
Molecular Weight298.29 g/mol
Exact Mass298.06
IUPAC Name3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one
SMILESCCCCn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O
InChIInChI=1S/C10H13F3N2O3S/c1-3-4-5-15-8(16)6-7(10(11,12)13)14-9(15)19(2,17)18/h6H,3-5H2,1-2H3
InChIKeyDIYCLNIQHYREKO-UHFFFAOYSA-N
XLogP1.47
TPSA69.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.29
LogP ≤ 51.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The IUPAC name of 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one (CID 18549225) is 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one.
What is the SMILES notation for 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The canonical SMILES for 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one is CCCCn1c(S(C)(=O)=O)nc(C(F)(F)F)cc1=O.
What is the InChIKey of 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
The InChIKey is DIYCLNIQHYREKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F3N2O3S/c1-3-4-5-15-8(16)6-7(10(11,12)13)14-9(15)19(2,17)18/h6H,3-5H2,1-2H3.
What are the key properties of 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one?
3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one has a molecular weight of 298.29 g/mol, XLogP of 1.47, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-2-methylsulfonyl-6-(trifluoromethyl)pyrimidin-4-one is sourced from PubChem (CID 18549225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).