2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

C15H13FN4S — CID 106716380

IUPAC2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1nc(=S)cc(-c2cnn(C)c2)[nH]1
InChIInChI=1S/C15H13FN4S/c1-9-5-11(16)3-4-12(9)15-18-13(6-14(21)19-15)10-7-17-20(2)8-10/h3-8H,1-2H3,(H,18,19,21)
InChIKeyMKNMIWMGEVXYKF-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.65
Rot. Bonds2

About 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione

2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106716380) has the molecular formula C15H13FN4S and a molecular weight of 300.36 g/mol. Its IUPAC name is 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106716380
Molecular FormulaC15H13FN4S
Molecular Weight300.36 g/mol
Exact Mass300.08
IUPAC Name2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCc1cc(F)ccc1-c1nc(=S)cc(-c2cnn(C)c2)[nH]1
InChIInChI=1S/C15H13FN4S/c1-9-5-11(16)3-4-12(9)15-18-13(6-14(21)19-15)10-7-17-20(2)8-10/h3-8H,1-2H3,(H,18,19,21)
InChIKeyMKNMIWMGEVXYKF-UHFFFAOYSA-N
XLogP3.65
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106716380) is 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is Cc1cc(F)ccc1-c1nc(=S)cc(-c2cnn(C)c2)[nH]1.
What is the InChIKey of 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is MKNMIWMGEVXYKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13FN4S/c1-9-5-11(16)3-4-12(9)15-18-13(6-14(21)19-15)10-7-17-20(2)8-10/h3-8H,1-2H3,(H,18,19,21).
What are the key properties of 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 300.36 g/mol, XLogP of 3.65, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).