5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

C10H12F3IN2O2 — CID 136890447

IUPAC5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C10H12F3IN2O2/c1-5(2)8-7(14)9(17)16-6(15-8)3-18-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyQPWFXEJGQNIAHW-UHFFFAOYSA-N
MW376.12 g/mol
LogP2.58
Rot. Bonds4

About 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one

5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (PubChem CID 136890447) has the molecular formula C10H12F3IN2O2 and a molecular weight of 376.12 g/mol. Its IUPAC name is 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
PubChem CID136890447
Molecular FormulaC10H12F3IN2O2
Molecular Weight376.12 g/mol
Exact Mass375.99
IUPAC Name5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
SMILESCC(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C10H12F3IN2O2/c1-5(2)8-7(14)9(17)16-6(15-8)3-18-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16,17)
InChIKeyQPWFXEJGQNIAHW-UHFFFAOYSA-N
XLogP2.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.12
LogP ≤ 52.58
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

5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842453
4-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 136842456
4-tert-butyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842457
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
CID 136842459
4-ethyl-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842460
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-propan-2-yl-1H-pyrimidin-6-one
CID 136842462
5-iodo-4-propan-2-yl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842463
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-(2-methylpropyl)-1H-pyrimidin-6-one
CID 136842473
5-iodo-4-(2-methylpropyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842474
4-propyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136890405
4-tert-butyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890406
4-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidin-6-one
CID 136890407

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one (CID 136890447) is 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is CC(C)c1nc(COCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
The InChIKey is QPWFXEJGQNIAHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F3IN2O2/c1-5(2)8-7(14)9(17)16-6(15-8)3-18-4-10(11,12)13/h5H,3-4H2,1-2H3,(H,15,16,17).
What are the key properties of 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one?
5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one has a molecular weight of 376.12 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one is sourced from PubChem (CID 136890447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).