5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

C7H6F5N3O2 — CID 103241782

IUPAC5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESNc1c(OCC(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H6F5N3O2/c8-6(9,7(10,11)12)1-17-5-3(13)4(16)14-2-15-5/h2H,1,13H2,(H,14,15,16)
InChIKeySCBVUZYNFHNLOP-UHFFFAOYSA-N
MW259.13 g/mol
LogP0.93
Rot. Bonds3

About 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one

5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (PubChem CID 103241782) has the molecular formula C7H6F5N3O2 and a molecular weight of 259.13 g/mol. Its IUPAC name is 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
PubChem CID103241782
Molecular FormulaC7H6F5N3O2
Molecular Weight259.13 g/mol
Exact Mass259.04
IUPAC Name5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
SMILESNc1c(OCC(F)(F)C(F)(F)F)nc[nH]c1=O
InChIInChI=1S/C7H6F5N3O2/c8-6(9,7(10,11)12)1-17-5-3(13)4(16)14-2-15-5/h2H,1,13H2,(H,14,15,16)
InChIKeySCBVUZYNFHNLOP-UHFFFAOYSA-N
XLogP0.93
TPSA81.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.13
LogP ≤ 50.93
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-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one (CID 103241782) is 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is Nc1c(OCC(F)(F)C(F)(F)F)nc[nH]c1=O.
What is the InChIKey of 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
The InChIKey is SCBVUZYNFHNLOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F5N3O2/c8-6(9,7(10,11)12)1-17-5-3(13)4(16)14-2-15-5/h2H,1,13H2,(H,14,15,16).
What are the key properties of 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one?
5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one has a molecular weight of 259.13 g/mol, XLogP of 0.93, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 103241782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).