2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

C12H14F2N4OS — CID 106716292

IUPAC2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(CCOCC(F)F)[nH]2)cn1
InChIInChI=1S/C12H14F2N4OS/c1-18-6-8(5-15-18)9-4-12(20)17-11(16-9)2-3-19-7-10(13)14/h4-6,10H,2-3,7H2,1H3,(H,16,17,20)
InChIKeyWOZMUVQTOASMPQ-UHFFFAOYSA-N
MW300.33 g/mol
LogP2.36
Rot. Bonds6

About 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106716292) has the molecular formula C12H14F2N4OS and a molecular weight of 300.33 g/mol. Its IUPAC name is 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106716292
Molecular FormulaC12H14F2N4OS
Molecular Weight300.33 g/mol
Exact Mass300.09
IUPAC Name2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(CCOCC(F)F)[nH]2)cn1
InChIInChI=1S/C12H14F2N4OS/c1-18-6-8(5-15-18)9-4-12(20)17-11(16-9)2-3-19-7-10(13)14/h4-6,10H,2-3,7H2,1H3,(H,16,17,20)
InChIKeyWOZMUVQTOASMPQ-UHFFFAOYSA-N
XLogP2.36
TPSA55.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.33
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidine-4-thione
CID 106716261
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidine-4-thione
CID 106716308
6-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidine-4-thione
CID 106716390
6-(1-methylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776744
6-(1-propylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 106776751
6-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidine-4-thione
CID 113868904
6-(1-ethylpyrazol-4-yl)-2-(trifluoromethyl)-1H-pyrimidine-4-thione
CID 113875991
4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethoxymethyl)-1H-pyrimidin-6-one
CID 136771654
4-(1-methylpyrazol-4-yl)-2-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-pyrimidin-6-one
CID 136771694
4-(1-methylpyrazol-4-yl)-2-(3,3,3-trifluoropropyl)-1H-pyrimidin-6-one
CID 136771815
2-[2-(2,2-difluoroethoxy)ethyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771823
4-(1-methylpyrazol-4-yl)-2-(2,2,2-trifluoroethyl)-1H-pyrimidin-6-one
CID 136771832

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106716292) is 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(CCOCC(F)F)[nH]2)cn1.
What is the InChIKey of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is WOZMUVQTOASMPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14F2N4OS/c1-18-6-8(5-15-18)9-4-12(20)17-11(16-9)2-3-19-7-10(13)14/h4-6,10H,2-3,7H2,1H3,(H,16,17,20).
What are the key properties of 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 300.33 g/mol, XLogP of 2.36, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,2-difluoroethoxy)ethyl]-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).