5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C10H12BrF3N2O2 — CID 136890445

IUPAC5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C10H12BrF3N2O2/c1-5(2)8-7(11)9(17)16-6(15-8)3-18-4-10(12,13)14/h5H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyNXYNHCJXJGGDGP-UHFFFAOYSA-N
MW329.12 g/mol
LogP2.73
Rot. Bonds4

About 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890445) has the molecular formula C10H12BrF3N2O2 and a molecular weight of 329.12 g/mol. Its IUPAC name is 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890445
Molecular FormulaC10H12BrF3N2O2
Molecular Weight329.12 g/mol
Exact Mass328.00
IUPAC Name5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1Br
InChIInChI=1S/C10H12BrF3N2O2/c1-5(2)8-7(11)9(17)16-6(15-8)3-18-4-10(12,13)14/h5H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyNXYNHCJXJGGDGP-UHFFFAOYSA-N
XLogP2.73
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.12
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136257094
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-propyl-1H-pyrimidin-6-one
CID 136842451
5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842452
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
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
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842471
5-bromo-4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842472
4-ethyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890408

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890445) is 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CC(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is NXYNHCJXJGGDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrF3N2O2/c1-5(2)8-7(11)9(17)16-6(15-8)3-18-4-10(12,13)14/h5H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 329.12 g/mol, XLogP of 2.73, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).