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

C10H12F3IN2O2 — CID 66343156

IUPAC5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C10H12F3IN2O2/c1-7-15-5-8(14)9(17)16(7)3-2-4-18-6-10(11,12)13/h5H,2-4,6H2,1H3
InChIKeyRFTCDRKAPQQWQU-UHFFFAOYSA-N
MW376.12 g/mol
LogP2.13
Rot. Bonds5

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

5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (PubChem CID 66343156) has the molecular formula C10H12F3IN2O2 and a molecular weight of 376.12 g/mol. Its IUPAC name is 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
PubChem CID66343156
Molecular FormulaC10H12F3IN2O2
Molecular Weight376.12 g/mol
Exact Mass375.99
IUPAC Name5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one
SMILESCc1ncc(I)c(=O)n1CCCOCC(F)(F)F
InChIInChI=1S/C10H12F3IN2O2/c1-7-15-5-8(14)9(17)16(7)3-2-4-18-6-10(11,12)13/h5H,2-4,6H2,1H3
InChIKeyRFTCDRKAPQQWQU-UHFFFAOYSA-N
XLogP2.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 52.13
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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The IUPAC name of 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one (CID 66343156) is 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one.
What is the SMILES notation for 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The canonical SMILES for 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is Cc1ncc(I)c(=O)n1CCCOCC(F)(F)F.
What is the InChIKey of 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
The InChIKey is RFTCDRKAPQQWQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3IN2O2/c1-7-15-5-8(14)9(17)16(7)3-2-4-18-6-10(11,12)13/h5H,2-4,6H2,1H3.
What are the key properties of 5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one?
5-iodo-2-methyl-3-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one has a molecular weight of 376.12 g/mol, XLogP of 2.13, 5 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-[3-(2,2,2-trifluoroethoxy)propyl]pyrimidin-4-one is sourced from PubChem (CID 66343156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).