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

C9H11BrF2N2OS — CID 106479030

IUPAC5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCOCC(F)F)nc(=S)c1Br
InChIInChI=1S/C9H11BrF2N2OS/c1-5-8(10)9(16)14-7(13-5)2-3-15-4-6(11)12/h6H,2-4H2,1H3,(H,13,14,16)
InChIKeyDVZPHEDNFOIEBO-UHFFFAOYSA-N
MW313.17 g/mol
LogP3.03
Rot. Bonds5

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

5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione (PubChem CID 106479030) has the molecular formula C9H11BrF2N2OS and a molecular weight of 313.17 g/mol. Its IUPAC name is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
PubChem CID106479030
Molecular FormulaC9H11BrF2N2OS
Molecular Weight313.17 g/mol
Exact Mass311.97
IUPAC Name5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
SMILESCc1[nH]c(CCOCC(F)F)nc(=S)c1Br
InChIInChI=1S/C9H11BrF2N2OS/c1-5-8(10)9(16)14-7(13-5)2-3-15-4-6(11)12/h6H,2-4H2,1H3,(H,13,14,16)
InChIKeyDVZPHEDNFOIEBO-UHFFFAOYSA-N
XLogP3.03
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.17
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106475605
2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione
CID 106475606
5,6-dimethyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106476630
2-[2-(2,2-difluoroethoxy)ethyl]-5,6-dimethyl-1H-pyrimidine-4-thione
CID 106476631
5-bromo-6-methyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479029
5-bromo-6-methyl-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106479035
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-propyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479279
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-propyl-1H-pyrimidine-4-thione
CID 106479280
5-bromo-6-tert-butyl-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479549
5-bromo-6-tert-butyl-2-[2-(2,2-difluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106479550

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
The IUPAC name of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione (CID 106479030) is 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione.
What is the SMILES notation for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
The canonical SMILES for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione is Cc1[nH]c(CCOCC(F)F)nc(=S)c1Br.
What is the InChIKey of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
The InChIKey is DVZPHEDNFOIEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11BrF2N2OS/c1-5-8(10)9(16)14-7(13-5)2-3-15-4-6(11)12/h6H,2-4H2,1H3,(H,13,14,16).
What are the key properties of 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione?
5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione has a molecular weight of 313.17 g/mol, XLogP of 3.03, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-[2-(2,2-difluoroethoxy)ethyl]-6-methyl-1H-pyrimidine-4-thione is sourced from PubChem (CID 106479030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).