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

C12H14N4S — CID 106716262

IUPAC2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C3(C)CC3)[nH]2)cn1
InChIInChI=1S/C12H14N4S/c1-12(3-4-12)11-14-9(5-10(17)15-11)8-6-13-16(2)7-8/h5-7H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyJVORYSFNXWENIB-UHFFFAOYSA-N
MW246.34 g/mol
LogP2.59
Rot. Bonds2

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

2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (PubChem CID 106716262) has the molecular formula C12H14N4S and a molecular weight of 246.34 g/mol. Its IUPAC name is 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.

Molecular Properties

Compound Name2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
PubChem CID106716262
Molecular FormulaC12H14N4S
Molecular Weight246.34 g/mol
Exact Mass246.09
IUPAC Name2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
SMILESCn1cc(-c2cc(=S)nc(C3(C)CC3)[nH]2)cn1
InChIInChI=1S/C12H14N4S/c1-12(3-4-12)11-14-9(5-10(17)15-11)8-6-13-16(2)7-8/h5-7H,3-4H2,1-2H3,(H,14,15,17)
InChIKeyJVORYSFNXWENIB-UHFFFAOYSA-N
XLogP2.59
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.34
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-cycloheptyl-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716429
6-(1-methylpyrazol-4-yl)-2-(pyridin-3-ylmethyl)-1H-pyrimidine-4-thione
CID 106716372
2-(4-fluoro-2-methylphenyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716380
2-(furan-2-yl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716371
2-(3-methylcyclohexyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716367
2-(butan-2-ylsulfanylmethyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106716325
2-propyl-6-(1-propylpyrazol-4-yl)-1H-pyrimidine-4-thione
CID 106516015
4-chloro-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[2,3-b]pyridine
CID 164572804
N-(2-methoxy-3-pyridinyl)-2-(1-methylpyrazol-4-yl)-1H-pyrrolo[3,2-c]pyridin-6-amine
CID 66548649
2-(azepan-1-yl)-4-(1-methylpyrazol-4-yl)-1H-pyrimidin-6-one
CID 136771798
3-(1-methylpyrazol-4-yl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-indazole
CID 140816111

Frequently Asked Questions

What is the IUPAC name of 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The IUPAC name of 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione (CID 106716262) is 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione.
What is the SMILES notation for 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The canonical SMILES for 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is Cn1cc(-c2cc(=S)nc(C3(C)CC3)[nH]2)cn1.
What is the InChIKey of 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
The InChIKey is JVORYSFNXWENIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N4S/c1-12(3-4-12)11-14-9(5-10(17)15-11)8-6-13-16(2)7-8/h5-7H,3-4H2,1-2H3,(H,14,15,17).
What are the key properties of 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione?
2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione has a molecular weight of 246.34 g/mol, XLogP of 2.59, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylcyclopropyl)-6-(1-methylpyrazol-4-yl)-1H-pyrimidine-4-thione is sourced from PubChem (CID 106716262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).