5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one

C9H11F3N2O2 — CID 86792598

IUPAC5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one
SMILESCc1ncn(CC(O)C(F)(F)F)c(=O)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)13-4-14(8(5)16)3-7(15)9(10,11)12/h4,7,15H,3H2,1-2H3
InChIKeyHZCAPRUMHVHCDA-UHFFFAOYSA-N
MW236.19 g/mol
LogP0.78
Rot. Bonds2

About 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one

5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one (PubChem CID 86792598) has the molecular formula C9H11F3N2O2 and a molecular weight of 236.19 g/mol. Its IUPAC name is 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one.

Molecular Properties

Compound Name5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one
PubChem CID86792598
Molecular FormulaC9H11F3N2O2
Molecular Weight236.19 g/mol
Exact Mass236.08
IUPAC Name5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one
SMILESCc1ncn(CC(O)C(F)(F)F)c(=O)c1C
InChIInChI=1S/C9H11F3N2O2/c1-5-6(2)13-4-14(8(5)16)3-7(15)9(10,11)12/h4,7,15H,3H2,1-2H3
InChIKeyHZCAPRUMHVHCDA-UHFFFAOYSA-N
XLogP0.78
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 50.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one?
The IUPAC name of 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one (CID 86792598) is 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one.
What is the SMILES notation for 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one?
The canonical SMILES for 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one is Cc1ncn(CC(O)C(F)(F)F)c(=O)c1C.
What is the InChIKey of 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one?
The InChIKey is HZCAPRUMHVHCDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F3N2O2/c1-5-6(2)13-4-14(8(5)16)3-7(15)9(10,11)12/h4,7,15H,3H2,1-2H3.
What are the key properties of 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one?
5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one has a molecular weight of 236.19 g/mol, XLogP of 0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5,6-dimethyl-3-(3,3,3-trifluoro-2-hydroxypropyl)pyrimidin-4-one is sourced from PubChem (CID 86792598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).