5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

C9H10F3IN2O2 — CID 66340699

IUPAC5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCOCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2/c1-6-14-4-7(13)8(16)15(6)2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3
InChIKeyDCQKKHZCHSDBSL-UHFFFAOYSA-N
MW362.09 g/mol
LogP1.74
Rot. Bonds4

About 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one

5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (PubChem CID 66340699) has the molecular formula C9H10F3IN2O2 and a molecular weight of 362.09 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
PubChem CID66340699
Molecular FormulaC9H10F3IN2O2
Molecular Weight362.09 g/mol
Exact Mass361.97
IUPAC Name5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCOCC(F)(F)F
InChIInChI=1S/C9H10F3IN2O2/c1-6-14-4-7(13)8(16)15(6)2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3
InChIKeyDCQKKHZCHSDBSL-UHFFFAOYSA-N
XLogP1.74
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one (CID 66340699) is 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is Cc1ncc(I)c(=O)n1CCOCC(F)(F)F.
What is the InChIKey of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
The InChIKey is DCQKKHZCHSDBSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2/c1-6-14-4-7(13)8(16)15(6)2-3-17-5-9(10,11)12/h4H,2-3,5H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one has a molecular weight of 362.09 g/mol, XLogP of 1.74, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-methyl-3-[2-(2,2,2-trifluoroethoxy)ethyl]pyrimidin-4-one is sourced from PubChem (CID 66340699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).