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

C10H13F2IN2O2 — CID 136842459

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
SMILESCCc1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C10H13F2IN2O2/c1-2-6-9(13)10(16)15-8(14-6)3-4-17-5-7(11)12/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeyOLQBKKPMZIDITQ-UHFFFAOYSA-N
MW358.13 g/mol
LogP1.76
Rot. Bonds6

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

2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one (PubChem CID 136842459) has the molecular formula C10H13F2IN2O2 and a molecular weight of 358.13 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
PubChem CID136842459
Molecular FormulaC10H13F2IN2O2
Molecular Weight358.13 g/mol
Exact Mass358.00
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one
SMILESCCc1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C10H13F2IN2O2/c1-2-6-9(13)10(16)15-8(14-6)3-4-17-5-7(11)12/h7H,2-5H2,1H3,(H,14,15,16)
InChIKeyOLQBKKPMZIDITQ-UHFFFAOYSA-N
XLogP1.76
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.13
LogP ≤ 51.76
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

2-[2-(2,2-difluoroethoxy)ethyl]-N,6-diethyl-5-iodopyrimidin-4-amine
CID 103150418
5-iodo-2-[2-(2-methoxyethoxy)ethyl]-4-(methoxymethyl)-1H-pyrimidin-6-one
CID 136981216
2-[2-(2,2-difluoroethoxy)ethyl]-6-ethyl-1H-pyrimidine-4-thione
CID 106476108
3-[2-[2-(2,2-difluoroethoxy)ethyl]-4-methyl-6-oxo-1H-pyrimidin-5-yl]propanoic acid
CID 136842490
3-[2-(2,2-difluoroethoxy)ethyl]-4H-1,2,4-oxadiazol-5-one
CID 136842486
5-bromo-4-cyclopentyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842481
6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475853
2-[2-(2,2-difluoroethoxy)ethyl]-1H-imidazole-5-carboxylic acid
CID 103150548
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5,6,7,8-tetrahydropyrido[4,3-d]pyrimidine
CID 103151390
ethyl 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-1,3-oxazole-5-carboxylate
CID 103213413
5-bromo-4-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136842452
5-iodo-2-(1-methoxypropan-2-yl)-4-propyl-1H-pyrimidin-6-one
CID 136930640

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one (CID 136842459) is 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one is CCc1nc(CCOCC(F)F)[nH]c(=O)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one?
The InChIKey is OLQBKKPMZIDITQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13F2IN2O2/c1-2-6-9(13)10(16)15-8(14-6)3-4-17-5-7(11)12/h7H,2-5H2,1H3,(H,14,15,16).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one has a molecular weight of 358.13 g/mol, XLogP of 1.76, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-4-ethyl-5-iodo-1H-pyrimidin-6-one is sourced from PubChem (CID 136842459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).