5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C11H14BrF3N2O2 — CID 136842452

IUPAC5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrF3N2O2/c1-2-3-7-9(12)10(18)17-8(16-7)4-5-19-6-11(13,14)15/h2-6H2,1H3,(H,16,17,18)
InChIKeyPOJSSHRPEZDKNE-UHFFFAOYSA-N
MW343.14 g/mol
LogP2.61
Rot. Bonds6

About 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842452) has the molecular formula C11H14BrF3N2O2 and a molecular weight of 343.14 g/mol. Its IUPAC name is 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842452
Molecular FormulaC11H14BrF3N2O2
Molecular Weight343.14 g/mol
Exact Mass342.02
IUPAC Name5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C11H14BrF3N2O2/c1-2-3-7-9(12)10(18)17-8(16-7)4-5-19-6-11(13,14)15/h2-6H2,1H3,(H,16,17,18)
InChIKeyPOJSSHRPEZDKNE-UHFFFAOYSA-N
XLogP2.61
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.14
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

5-bromo-4-propyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890432
5-bromo-4-chloro-6-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidine
CID 103146715
5-bromo-4-tert-butyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890437
4-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842423
2-[2-(2,2,2-trifluoroethoxy)ethyl]-3,5,6,7,8,9-hexahydrocyclohepta[d]pyrimidin-4-one
CID 136842439
2-[2-(2,2,2-trifluoroethoxy)ethyl]-5,7-dihydro-3H-thieno[3,4-d]pyrimidin-4-one
CID 136842478
5-bromo-2-(2-ethoxyethyl)-4-hydroxy-1H-pyrimidin-6-one
CID 106814942
4-ethyl-5-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890424
5-propyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-1,2,4-triazole
CID 103208740
5-ethyl-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476868
5-bromo-2-[(1,4-dimethylpiperazin-2-yl)methyl]-4-propyl-1H-pyrimidin-6-one
CID 137011840
5-bromo-6-fluoro-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-benzimidazole
CID 103208877

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842452) is 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CCCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is POJSSHRPEZDKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14BrF3N2O2/c1-2-3-7-9(12)10(18)17-8(16-7)4-5-19-6-11(13,14)15/h2-6H2,1H3,(H,16,17,18).
What are the key properties of 5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 343.14 g/mol, XLogP of 2.61, 6 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-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).