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

C12H15BrF4N2O2 — CID 136890436

IUPAC5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C12H15BrF4N2O2/c1-11(2,3)8-7(13)9(20)19-6(18-8)4-21-5-12(16,17)10(14)15/h10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyRWGQDJVPSQHSOV-UHFFFAOYSA-N
MW375.16 g/mol
LogP3.25
Rot. Bonds5

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

5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890436) has the molecular formula C12H15BrF4N2O2 and a molecular weight of 375.16 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890436
Molecular FormulaC12H15BrF4N2O2
Molecular Weight375.16 g/mol
Exact Mass374.03
IUPAC Name5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C12H15BrF4N2O2/c1-11(2,3)8-7(13)9(20)19-6(18-8)4-21-5-12(16,17)10(14)15/h10H,4-5H2,1-3H3,(H,18,19,20)
InChIKeyRWGQDJVPSQHSOV-UHFFFAOYSA-N
XLogP3.25
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.16
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842454
5-bromo-4-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842455
5-bromo-4-ethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842458
5-bromo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842461
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407
4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890409
5-ethyl-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890411
4-ethyl-5-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890423
4-ethyl-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890424
5-fluoro-4-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890426
5-fluoro-4-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890427

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890436) is 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is CC(C)(C)c1nc(COCC(F)(F)C(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is RWGQDJVPSQHSOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrF4N2O2/c1-11(2,3)8-7(13)9(20)19-6(18-8)4-21-5-12(16,17)10(14)15/h10H,4-5H2,1-3H3,(H,18,19,20).
What are the key properties of 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 375.16 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).