5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

C9H10F3IN2O2 — CID 115519714

IUPAC5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C9H10F3IN2O2/c1-14-5-6(13)7(16)15(8(14)17)4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyHVTLRTXVVNAALK-UHFFFAOYSA-N
MW362.09 g/mol
LogP1.49
Rot. Bonds3

About 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione

5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (PubChem CID 115519714) has the molecular formula C9H10F3IN2O2 and a molecular weight of 362.09 g/mol. Its IUPAC name is 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
PubChem CID115519714
Molecular FormulaC9H10F3IN2O2
Molecular Weight362.09 g/mol
Exact Mass361.97
IUPAC Name5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione
SMILESCn1cc(I)c(=O)n(CCCC(F)(F)F)c1=O
InChIInChI=1S/C9H10F3IN2O2/c1-14-5-6(13)7(16)15(8(14)17)4-2-3-9(10,11)12/h5H,2-4H2,1H3
InChIKeyHVTLRTXVVNAALK-UHFFFAOYSA-N
XLogP1.49
TPSA44.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.09
LogP ≤ 51.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The IUPAC name of 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione (CID 115519714) is 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione.
What is the SMILES notation for 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The canonical SMILES for 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is Cn1cc(I)c(=O)n(CCCC(F)(F)F)c1=O.
What is the InChIKey of 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
The InChIKey is HVTLRTXVVNAALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10F3IN2O2/c1-14-5-6(13)7(16)15(8(14)17)4-2-3-9(10,11)12/h5H,2-4H2,1H3.
What are the key properties of 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione?
5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione has a molecular weight of 362.09 g/mol, XLogP of 1.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-1-methyl-3-(4,4,4-trifluorobutyl)pyrimidine-2,4-dione is sourced from PubChem (CID 115519714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).