5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

C11H14F3IN2O2 — CID 136842453

IUPAC5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H14F3IN2O2/c1-2-3-7-9(15)10(18)17-8(16-7)4-5-19-6-11(12,13)14/h2-6H2,1H3,(H,16,17,18)
InChIKeyYKTDPPAQIVMDQL-UHFFFAOYSA-N
MW390.14 g/mol
LogP2.45
Rot. Bonds6

About 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one

5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (PubChem CID 136842453) has the molecular formula C11H14F3IN2O2 and a molecular weight of 390.14 g/mol. Its IUPAC name is 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
PubChem CID136842453
Molecular FormulaC11H14F3IN2O2
Molecular Weight390.14 g/mol
Exact Mass390.01
IUPAC Name5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
SMILESCCCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1I
InChIInChI=1S/C11H14F3IN2O2/c1-2-3-7-9(15)10(18)17-8(16-7)4-5-19-6-11(12,13)14/h2-6H2,1H3,(H,16,17,18)
InChIKeyYKTDPPAQIVMDQL-UHFFFAOYSA-N
XLogP2.45
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.14
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225698
4-tert-butyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225993
5-iodo-4-propan-2-yl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136226037
5-iodo-4-propyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256393
4-cyclopropyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256827
5-iodo-4-propyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288747
4-tert-butyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288751
4-ethyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288754
5-iodo-4-propan-2-yl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288758
4-cyclopropyl-5-iodo-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288774
5-iodo-4-(2-methylpropyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136298534
5-iodo-4-(2-methylpropyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136298697

Frequently Asked Questions

What is the IUPAC name of 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one (CID 136842453) is 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is CCCc1nc(CCOCC(F)(F)F)[nH]c(=O)c1I.
What is the InChIKey of 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
The InChIKey is YKTDPPAQIVMDQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3IN2O2/c1-2-3-7-9(15)10(18)17-8(16-7)4-5-19-6-11(12,13)14/h2-6H2,1H3,(H,16,17,18).
What are the key properties of 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one?
5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one has a molecular weight of 390.14 g/mol, XLogP of 2.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 136842453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).