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

C9H11F2IN2O2 — CID 136842450

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C9H11F2IN2O2/c1-5-8(12)9(15)14-7(13-5)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyOQDODDQFGQXNHF-UHFFFAOYSA-N
MW344.10 g/mol
LogP1.51
Rot. Bonds5

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

2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one (PubChem CID 136842450) has the molecular formula C9H11F2IN2O2 and a molecular weight of 344.10 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one
PubChem CID136842450
Molecular FormulaC9H11F2IN2O2
Molecular Weight344.10 g/mol
Exact Mass343.98
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one
SMILESCc1nc(CCOCC(F)F)[nH]c(=O)c1I
InChIInChI=1S/C9H11F2IN2O2/c1-5-8(12)9(15)14-7(13-5)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H,13,14,15)
InChIKeyOQDODDQFGQXNHF-UHFFFAOYSA-N
XLogP1.51
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.10
LogP ≤ 51.51
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]-4-hydroxy-5-iodo-1H-pyrimidin-6-one
CID 103146621
4-hydroxy-5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146622
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-1H-pyrimidin-6-one
CID 103146646
5-iodo-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 103146647
4-ethyl-5-iodo-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136225698
5-fluoro-2-(3-methoxypropyl)-4-methyl-1H-pyrimidin-6-one
CID 136228706
5-fluoro-2-(2-methoxyethyl)-4-methyl-1H-pyrimidin-6-one
CID 136228905
5-iodo-4-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136256642
5-iodo-4-methyl-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136257013
5-iodo-4-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288743
5-iodo-4-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136288764
5-fluoro-2-(2-methoxypropyl)-4-methyl-1H-pyrimidin-6-one
CID 136730196

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one (CID 136842450) is 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one is Cc1nc(CCOCC(F)F)[nH]c(=O)c1I.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one?
The InChIKey is OQDODDQFGQXNHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11F2IN2O2/c1-5-8(12)9(15)14-7(13-5)2-3-16-4-6(10)11/h6H,2-4H2,1H3,(H,13,14,15).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one?
2-[2-(2,2-difluoroethoxy)ethyl]-5-iodo-4-methyl-1H-pyrimidin-6-one has a molecular weight of 344.10 g/mol, XLogP of 1.51, 5 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]-5-iodo-4-methyl-1H-pyrimidin-6-one is sourced from PubChem (CID 136842450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).