5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

C9H11BrF3N3O — CID 66310316

IUPAC5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCC(F)(F)F
InChIInChI=1S/C9H11BrF3N3O/c1-6-15-4-7(10)8(17)16(6)3-2-14-5-9(11,12)13/h4,14H,2-3,5H2,1H3
InChIKeyDAEDSHBSLPZQQE-UHFFFAOYSA-N
MW314.11 g/mol
LogP1.47
Rot. Bonds4

About 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (PubChem CID 66310316) has the molecular formula C9H11BrF3N3O and a molecular weight of 314.11 g/mol. Its IUPAC name is 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
PubChem CID66310316
Molecular FormulaC9H11BrF3N3O
Molecular Weight314.11 g/mol
Exact Mass313.00
IUPAC Name5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1ncc(Br)c(=O)n1CCNCC(F)(F)F
InChIInChI=1S/C9H11BrF3N3O/c1-6-15-4-7(10)8(17)16(6)3-2-14-5-9(11,12)13/h4,14H,2-3,5H2,1H3
InChIKeyDAEDSHBSLPZQQE-UHFFFAOYSA-N
XLogP1.47
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.11
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (CID 66310316) is 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is Cc1ncc(Br)c(=O)n1CCNCC(F)(F)F.
What is the InChIKey of 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The InChIKey is DAEDSHBSLPZQQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF3N3O/c1-6-15-4-7(10)8(17)16(6)3-2-14-5-9(11,12)13/h4,14H,2-3,5H2,1H3.
What are the key properties of 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one has a molecular weight of 314.11 g/mol, XLogP of 1.47, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66310316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).