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

C9H12F3N3O — CID 62564467

IUPAC6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O/c1-7-4-8(16)15(6-14-7)3-2-13-5-9(10,11)12/h4,6,13H,2-3,5H2,1H3
InChIKeyWYMGBLMEECUIFO-UHFFFAOYSA-N
MW235.21 g/mol
LogP0.70
Rot. Bonds4

About 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one

6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (PubChem CID 62564467) has the molecular formula C9H12F3N3O and a molecular weight of 235.21 g/mol. Its IUPAC name is 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
PubChem CID62564467
Molecular FormulaC9H12F3N3O
Molecular Weight235.21 g/mol
Exact Mass235.09
IUPAC Name6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one
SMILESCc1cc(=O)n(CCNCC(F)(F)F)cn1
InChIInChI=1S/C9H12F3N3O/c1-7-4-8(16)15(6-14-7)3-2-13-5-9(10,11)12/h4,6,13H,2-3,5H2,1H3
InChIKeyWYMGBLMEECUIFO-UHFFFAOYSA-N
XLogP0.70
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.21
LogP ≤ 50.70
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 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The IUPAC name of 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one (CID 62564467) is 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one.
What is the SMILES notation for 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The canonical SMILES for 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is Cc1cc(=O)n(CCNCC(F)(F)F)cn1.
What is the InChIKey of 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
The InChIKey is WYMGBLMEECUIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12F3N3O/c1-7-4-8(16)15(6-14-7)3-2-13-5-9(10,11)12/h4,6,13H,2-3,5H2,1H3.
What are the key properties of 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one?
6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one has a molecular weight of 235.21 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-3-[2-(2,2,2-trifluoroethylamino)ethyl]pyrimidin-4-one is sourced from PubChem (CID 62564467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).