6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

C10H12F4N2O2S — CID 106477682

IUPAC6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C10H12F4N2O2S/c1-17-3-6-2-8(19)16-7(15-6)4-18-5-10(13,14)9(11)12/h2,9H,3-5H2,1H3,(H,15,16,19)
InChIKeySXUPMUFGBMFLFS-UHFFFAOYSA-N
MW300.28 g/mol
LogP2.70
Rot. Bonds7

About 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione

6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (PubChem CID 106477682) has the molecular formula C10H12F4N2O2S and a molecular weight of 300.28 g/mol. Its IUPAC name is 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
PubChem CID106477682
Molecular FormulaC10H12F4N2O2S
Molecular Weight300.28 g/mol
Exact Mass300.06
IUPAC Name6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
SMILESCOCc1cc(=S)nc(COCC(F)(F)C(F)F)[nH]1
InChIInChI=1S/C10H12F4N2O2S/c1-17-3-6-2-8(19)16-7(15-6)4-18-5-10(13,14)9(11)12/h2,9H,3-5H2,1H3,(H,15,16,19)
InChIKeySXUPMUFGBMFLFS-UHFFFAOYSA-N
XLogP2.70
TPSA47.14 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106475693
6-(methoxymethyl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 106477610
2-[2-(2,2-difluoroethoxy)ethyl]-6-(methoxymethyl)-1H-pyrimidine-4-thione
CID 106477630
6-(methoxymethyl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106477636
6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106477718
5-bromo-6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 106480608
6-methyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 113838976
6-ethyl-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione
CID 113839053
6-(methoxymethyl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 113839259
5-bromo-6-(methoxymethyl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 113839689
6-(methoxymethyl)-2-methyl-1H-pyrimidine-4-thione
CID 94077038
2-Ethyl-6-methoxymethyl-pyrimidine-4-thiol
CID 94077049

Frequently Asked Questions

What is the IUPAC name of 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione (CID 106477682) is 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is COCc1cc(=S)nc(COCC(F)(F)C(F)F)[nH]1.
What is the InChIKey of 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
The InChIKey is SXUPMUFGBMFLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12F4N2O2S/c1-17-3-6-2-8(19)16-7(15-6)4-18-5-10(13,14)9(11)12/h2,9H,3-5H2,1H3,(H,15,16,19).
What are the key properties of 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione?
6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione has a molecular weight of 300.28 g/mol, XLogP of 2.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(methoxymethyl)-2-(2,2,3,3-tetrafluoropropoxymethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106477682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).