5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one

C8H8F3IN2O2 — CID 114676551

IUPAC5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCCC(F)(F)F)c1I
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)2-1-3-16-7-5(12)6(15)13-4-14-7/h4H,1-3H2,(H,13,14,15)
InChIKeyBNPLHIMVRZNQES-UHFFFAOYSA-N
MW348.06 g/mol
LogP2.10
Rot. Bonds4

About 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one

5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (PubChem CID 114676551) has the molecular formula C8H8F3IN2O2 and a molecular weight of 348.06 g/mol. Its IUPAC name is 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
PubChem CID114676551
Molecular FormulaC8H8F3IN2O2
Molecular Weight348.06 g/mol
Exact Mass347.96
IUPAC Name5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
SMILESO=c1[nH]cnc(OCCCC(F)(F)F)c1I
InChIInChI=1S/C8H8F3IN2O2/c9-8(10,11)2-1-3-16-7-5(12)6(15)13-4-14-7/h4H,1-3H2,(H,13,14,15)
InChIKeyBNPLHIMVRZNQES-UHFFFAOYSA-N
XLogP2.10
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.06
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one (CID 114676551) is 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is O=c1[nH]cnc(OCCCC(F)(F)F)c1I.
What is the InChIKey of 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
The InChIKey is BNPLHIMVRZNQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F3IN2O2/c9-8(10,11)2-1-3-16-7-5(12)6(15)13-4-14-7/h4H,1-3H2,(H,13,14,15).
What are the key properties of 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one?
5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one has a molecular weight of 348.06 g/mol, XLogP of 2.10, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).