5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

C11H13BrF4N2O2 — CID 136890432

IUPAC5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H13BrF4N2O2/c1-2-3-6-8(12)9(19)18-7(17-6)4-20-5-11(15,16)10(13)14/h10H,2-5H2,1H3,(H,17,18,19)
InChIKeyGFLPRGHRHVDFQO-UHFFFAOYSA-N
MW361.13 g/mol
LogP2.90
Rot. Bonds7

About 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one

5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890432) has the molecular formula C11H13BrF4N2O2 and a molecular weight of 361.13 g/mol. Its IUPAC name is 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890432
Molecular FormulaC11H13BrF4N2O2
Molecular Weight361.13 g/mol
Exact Mass360.01
IUPAC Name5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H13BrF4N2O2/c1-2-3-6-8(12)9(19)18-7(17-6)4-20-5-11(15,16)10(13)14/h10H,2-5H2,1H3,(H,17,18,19)
InChIKeyGFLPRGHRHVDFQO-UHFFFAOYSA-N
XLogP2.90
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.13
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890432) is 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CCCc1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is GFLPRGHRHVDFQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrF4N2O2/c1-2-3-6-8(12)9(19)18-7(17-6)4-20-5-11(15,16)10(13)14/h10H,2-5H2,1H3,(H,17,18,19).
What are the key properties of 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 361.13 g/mol, XLogP of 2.90, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).