5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one

C7H6F3IN2O2 — CID 114676491

IUPAC5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
SMILESCC(Oc1nc[nH]c(=O)c1I)C(F)(F)F
InChIInChI=1S/C7H6F3IN2O2/c1-3(7(8,9)10)15-6-4(11)5(14)12-2-13-6/h2-3H,1H3,(H,12,13,14)
InChIKeyMQUWRPBBACTQMF-UHFFFAOYSA-N
MW334.04 g/mol
LogP1.70
Rot. Bonds2

About 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one

5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one (PubChem CID 114676491) has the molecular formula C7H6F3IN2O2 and a molecular weight of 334.04 g/mol. Its IUPAC name is 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
PubChem CID114676491
Molecular FormulaC7H6F3IN2O2
Molecular Weight334.04 g/mol
Exact Mass333.94
IUPAC Name5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
SMILESCC(Oc1nc[nH]c(=O)c1I)C(F)(F)F
InChIInChI=1S/C7H6F3IN2O2/c1-3(7(8,9)10)15-6-4(11)5(14)12-2-13-6/h2-3H,1H3,(H,12,13,14)
InChIKeyMQUWRPBBACTQMF-UHFFFAOYSA-N
XLogP1.70
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.04
LogP ≤ 51.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(1,1,1,3,3,3-hexafluoropropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 113728702
5-iodo-4-(2,2,3,3,3-pentafluoropropoxy)-1H-pyrimidin-6-one
CID 113792787
5-iodo-4-(2,2,2-trifluoroethoxy)-1H-pyrimidin-6-one
CID 114675907
5-iodo-4-(2,2,3,3-tetrafluoropropoxy)-1H-pyrimidin-6-one
CID 114676157
5-chloro-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676490
5-bromo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one
CID 114676492
4-(2,2-difluoroethoxy)-5-iodo-1H-pyrimidin-6-one
CID 114676545
5-iodo-4-(4,4,4-trifluorobutoxy)-1H-pyrimidin-6-one
CID 114676551
5-iodo-4-(3,3,3-trifluoropropoxy)-1H-pyrimidin-6-one
CID 114676563
5-iodo-4-(oxetan-3-yloxy)-1H-pyrimidin-6-one
CID 102607197
5-iodo-4-pentan-2-yloxy-1H-pyrimidin-6-one
CID 102983147
4-(1-ethoxypropan-2-yloxy)-5-iodo-1H-pyrimidin-6-one
CID 103489529

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one (CID 114676491) is 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one is CC(Oc1nc[nH]c(=O)c1I)C(F)(F)F.
What is the InChIKey of 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
The InChIKey is MQUWRPBBACTQMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6F3IN2O2/c1-3(7(8,9)10)15-6-4(11)5(14)12-2-13-6/h2-3H,1H3,(H,12,13,14).
What are the key properties of 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one?
5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one has a molecular weight of 334.04 g/mol, XLogP of 1.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-(1,1,1-trifluoropropan-2-yloxy)-1H-pyrimidin-6-one is sourced from PubChem (CID 114676491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).