5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

C8H9F4N3O2 — CID 136819405

IUPAC5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCC(F)(F)C(F)F)nc[nH]c1=O
InChIInChI=1S/C8H9F4N3O2/c1-17-4-5(14-3-15-6(4)16)13-2-8(11,12)7(9)10/h3,7H,2H2,1H3,(H2,13,14,15,16)
InChIKeyXRRATCHYAIBKQT-UHFFFAOYSA-N
MW255.17 g/mol
LogP1.09
Rot. Bonds5

About 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one

5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (PubChem CID 136819405) has the molecular formula C8H9F4N3O2 and a molecular weight of 255.17 g/mol. Its IUPAC name is 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
PubChem CID136819405
Molecular FormulaC8H9F4N3O2
Molecular Weight255.17 g/mol
Exact Mass255.06
IUPAC Name5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one
SMILESCOc1c(NCC(F)(F)C(F)F)nc[nH]c1=O
InChIInChI=1S/C8H9F4N3O2/c1-17-4-5(14-3-15-6(4)16)13-2-8(11,12)7(9)10/h3,7H,2H2,1H3,(H2,13,14,15,16)
InChIKeyXRRATCHYAIBKQT-UHFFFAOYSA-N
XLogP1.09
TPSA67.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.17
LogP ≤ 51.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The IUPAC name of 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one (CID 136819405) is 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The canonical SMILES for 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is COc1c(NCC(F)(F)C(F)F)nc[nH]c1=O.
What is the InChIKey of 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
The InChIKey is XRRATCHYAIBKQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9F4N3O2/c1-17-4-5(14-3-15-6(4)16)13-2-8(11,12)7(9)10/h3,7H,2H2,1H3,(H2,13,14,15,16).
What are the key properties of 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one?
5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one has a molecular weight of 255.17 g/mol, XLogP of 1.09, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-4-(2,2,3,3-tetrafluoropropylamino)-1H-pyrimidin-6-one is sourced from PubChem (CID 136819405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).