6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione

C14H13N5S — CID 106716372

IUPAC6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(Cc3cccnc3)[nH]2)cn1
InChIInChI=1S/C14H13N5S/c1-19-9-11(8-16-19)12-6-14(20)18-13(17-12)5-10-3-2-4-15-7-10/h2-4,6-9H,5H2,1H3,(H,17,18,20)
InChIKeyWNMJCROWRQHMIC-UHFFFAOYSA-N
MW283.36 g/mol
LogP2.53
Rot. Bonds3

About 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione

6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione (PubChem CID 106716372) has the molecular formula C14H13N5S and a molecular weight of 283.36 g/mol. Its IUPAC name is 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione
PubChem CID106716372
Molecular FormulaC14H13N5S
Molecular Weight283.36 g/mol
Exact Mass283.09
IUPAC Name6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(Cc3cccnc3)[nH]2)cn1
InChIInChI=1S/C14H13N5S/c1-19-9-11(8-16-19)12-6-14(20)18-13(17-12)5-10-3-2-4-15-7-10/h2-4,6-9H,5H2,1H3,(H,17,18,20)
InChIKeyWNMJCROWRQHMIC-UHFFFAOYSA-N
XLogP2.53
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.36
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

6-(1-methylpyrazol-4-yl)-2-(methylsulfanylmethyl)-1H-pyrimidine-4-thione
CID 106716320
2-ethyl-6-pyridin-3-yl-1H-pyrimidine-4-thione
CID 94077043
2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716325
2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716371
2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716380
2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106516015
2-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716429
3-(1-methylpyrazol-4-yl)pyridine;dihydrochloride
CID 119106449
2-(3-methylcyclohexyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716367
5-methyl-3-(2-pyridin-3-ylethyl)-1H-imidazole-2-thione
CID 81334784
3-(pyridin-3-ylmethyl)pyridine
CID 14762640
2-[(4-bromophenyl)methyl]-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771794

Frequently Asked Questions

What is the IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione?
The IUPAC name of 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione (CID 106716372) is 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione?
The canonical SMILES for 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(Cc3cccnc3)[nH]2)cn1.
What is the InChIKey of 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione?
The InChIKey is WNMJCROWRQHMIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N5S/c1-19-9-11(8-16-19)12-6-14(20)18-13(17-12)5-10-3-2-4-15-7-10/h2-4,6-9H,5H2,1H3,(H,17,18,20).
What are the key properties of 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione?
6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione has a molecular weight of 283.36 g/mol, XLogP of 2.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).