4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine

C16H17N5S — CID 19149978

IUPAC4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
SMILESCc1ccc(Sc2ncnc(-n3nc(C)cc3C)c2N)cc1
InChIInChI=1S/C16H17N5S/c1-10-4-6-13(7-5-10)22-16-14(17)15(18-9-19-16)21-12(3)8-11(2)20-21/h4-9H,17H2,1-3H3
InChIKeyCSVJTTCYJVTWDG-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.32
Rot. Bonds3

About 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine

4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine (PubChem CID 19149978) has the molecular formula C16H17N5S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine.

Molecular Properties

Compound Name4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
PubChem CID19149978
Molecular FormulaC16H17N5S
Molecular Weight311.41 g/mol
Exact Mass311.12
IUPAC Name4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine
SMILESCc1ccc(Sc2ncnc(-n3nc(C)cc3C)c2N)cc1
InChIInChI=1S/C16H17N5S/c1-10-4-6-13(7-5-10)22-16-14(17)15(18-9-19-16)21-12(3)8-11(2)20-21/h4-9H,17H2,1-3H3
InChIKeyCSVJTTCYJVTWDG-UHFFFAOYSA-N
XLogP3.32
TPSA69.62 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine?
The IUPAC name of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine (CID 19149978) is 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine.
What is the SMILES notation for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine?
The canonical SMILES for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine is Cc1ccc(Sc2ncnc(-n3nc(C)cc3C)c2N)cc1.
What is the InChIKey of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine?
The InChIKey is CSVJTTCYJVTWDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5S/c1-10-4-6-13(7-5-10)22-16-14(17)15(18-9-19-16)21-12(3)8-11(2)20-21/h4-9H,17H2,1-3H3.
What are the key properties of 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine?
4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine has a molecular weight of 311.41 g/mol, XLogP of 3.32, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylpyrazol-1-yl)-6-(4-methylphenyl)sulfanylpyrimidin-5-amine is sourced from PubChem (CID 19149978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).