5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

C10H13BrF2N2O2S — CID 106480555

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CCOCC(F)F)nc(=S)c1Br
InChIInChI=1S/C10H13BrF2N2O2S/c1-16-4-6-9(11)10(18)15-8(14-6)2-3-17-5-7(12)13/h7H,2-5H2,1H3,(H,14,15,18)
InChIKeyGGZMYGGBHXAACQ-UHFFFAOYSA-N
MW343.19 g/mol
LogP2.87
Rot. Bonds7

About 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106480555) has the molecular formula C10H13BrF2N2O2S and a molecular weight of 343.19 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106480555
Molecular FormulaC10H13BrF2N2O2S
Molecular Weight343.19 g/mol
Exact Mass341.98
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1[nH]c(CCOCC(F)F)nc(=S)c1Br
InChIInChI=1S/C10H13BrF2N2O2S/c1-16-4-6-9(11)10(18)15-8(14-6)2-3-17-5-7(12)13/h7H,2-5H2,1H3,(H,14,15,18)
InChIKeyGGZMYGGBHXAACQ-UHFFFAOYSA-N
XLogP2.87
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.19
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477630
5-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106479030
5-bromo-6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106479082
5-bromo-6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106479121
5-bromo-6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106480536
5-bromo-6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106480554
5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480608
6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 113839259
5-bromo-6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 113839676
5-bromo-6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 113839689
5-bromo-2-tert-butyl-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106480512

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione (CID 106480555) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is COCc1[nH]c(CCOCC(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is GGZMYGGBHXAACQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13BrF2N2O2S/c1-16-4-6-9(11)10(18)15-8(14-6)2-3-17-5-7(12)13/h7H,2-5H2,1H3,(H,14,15,18).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 343.19 g/mol, XLogP of 2.87, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106480555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).