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

C8H9BrF3N3O — CID 136957581

IUPAC5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H9BrF3N3O/c1-2-15(3-8(10,11)12)6-5(9)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16)
InChIKeyNNIHGBBMYRMLEP-UHFFFAOYSA-N
MW300.08 g/mol
LogP1.92
Rot. Bonds3

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

5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (PubChem CID 136957581) has the molecular formula C8H9BrF3N3O and a molecular weight of 300.08 g/mol. Its IUPAC name is 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
PubChem CID136957581
Molecular FormulaC8H9BrF3N3O
Molecular Weight300.08 g/mol
Exact Mass298.99
IUPAC Name5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one
SMILESCCN(CC(F)(F)F)c1nc[nH]c(=O)c1Br
InChIInChI=1S/C8H9BrF3N3O/c1-2-15(3-8(10,11)12)6-5(9)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16)
InChIKeyNNIHGBBMYRMLEP-UHFFFAOYSA-N
XLogP1.92
TPSA48.99 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.08
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The IUPAC name of 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one (CID 136957581) is 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The canonical SMILES for 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is CCN(CC(F)(F)F)c1nc[nH]c(=O)c1Br.
What is the InChIKey of 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
The InChIKey is NNIHGBBMYRMLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9BrF3N3O/c1-2-15(3-8(10,11)12)6-5(9)7(16)14-4-13-6/h4H,2-3H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one?
5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one has a molecular weight of 300.08 g/mol, XLogP of 1.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-[ethyl(2,2,2-trifluoroethyl)amino]-1H-pyrimidin-6-one is sourced from PubChem (CID 136957581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).