5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

C10H14F3N3O2 — CID 136976596

IUPAC5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H14F3N3O2/c1-18-7-8(15-6-16-9(7)17)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyKAIBNCDGLRVQIJ-UHFFFAOYSA-N
MW265.23 g/mol
LogP1.92
Rot. Bonds6

About 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one

5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (PubChem CID 136976596) has the molecular formula C10H14F3N3O2 and a molecular weight of 265.23 g/mol. Its IUPAC name is 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
PubChem CID136976596
Molecular FormulaC10H14F3N3O2
Molecular Weight265.23 g/mol
Exact Mass265.10
IUPAC Name5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCCCCC(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C10H14F3N3O2/c1-18-7-8(15-6-16-9(7)17)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17)
InChIKeyKAIBNCDGLRVQIJ-UHFFFAOYSA-N
XLogP1.92
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.23
LogP ≤ 51.92
H-Bond Donors ≤ 52
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-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one (CID 136976596) is 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is COc1c(NCCCCC(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
The InChIKey is KAIBNCDGLRVQIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14F3N3O2/c1-18-7-8(15-6-16-9(7)17)14-5-3-2-4-10(11,12)13/h6H,2-5H2,1H3,(H2,14,15,16,17).
What are the key properties of 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one has a molecular weight of 265.23 g/mol, XLogP of 1.92, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(5,5,5-trifluoropentylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136976596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).