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

C11H11BrF4N2O2 — CID 136890451

IUPAC5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc(C2CC2)c1Br
InChIInChI=1S/C11H11BrF4N2O2/c12-7-8(5-1-2-5)17-6(18-9(7)19)3-20-4-11(15,16)10(13)14/h5,10H,1-4H2,(H,17,18,19)
InChIKeyNVPQSQOWAQFSJD-UHFFFAOYSA-N
MW359.12 g/mol
LogP2.83
Rot. Bonds6

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

5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890451) has the molecular formula C11H11BrF4N2O2 and a molecular weight of 359.12 g/mol. Its IUPAC name is 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890451
Molecular FormulaC11H11BrF4N2O2
Molecular Weight359.12 g/mol
Exact Mass357.99
IUPAC Name5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
SMILESO=c1[nH]c(COCC(F)(F)C(F)F)nc(C2CC2)c1Br
InChIInChI=1S/C11H11BrF4N2O2/c12-7-8(5-1-2-5)17-6(18-9(7)19)3-20-4-11(15,16)10(13)14/h5,10H,1-4H2,(H,17,18,19)
InChIKeyNVPQSQOWAQFSJD-UHFFFAOYSA-N
XLogP2.83
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.12
LogP ≤ 52.83
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-cyclopropyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842467
5-bromo-4-cyclopropyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842468
4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890422
5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890432
5-bromo-4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890433
5-bromo-4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890436
5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890437
5-bromo-4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890440
5-bromo-4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890441
5-bromo-4-propan-2-yl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890444
5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890445
5-bromo-4-cyclopropyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890452

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one (CID 136890451) is 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is O=c1[nH]c(COCC(F)(F)C(F)F)nc(C2CC2)c1Br.
What is the InChIKey of 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is NVPQSQOWAQFSJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11BrF4N2O2/c12-7-8(5-1-2-5)17-6(18-9(7)19)3-20-4-11(15,16)10(13)14/h5,10H,1-4H2,(H,17,18,19).
What are the key properties of 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 359.12 g/mol, XLogP of 2.83, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-cyclopropyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).