4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

C16H19N5OS — CID 155927947

IUPAC4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCC(C)C)nc(NN)c2C#N)cc1
InChIInChI=1S/C16H19N5OS/c1-10(2)9-23-16-19-14(13(8-17)15(20-16)21-18)11-4-6-12(22-3)7-5-11/h4-7,10H,9,18H2,1-3H3,(H,19,20,21)
InChIKeyYCGOJUVPIARBHA-UHFFFAOYSA-N
MW329.43 g/mol
LogP3.06
Rot. Bonds6

About 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile

4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (PubChem CID 155927947) has the molecular formula C16H19N5OS and a molecular weight of 329.43 g/mol. Its IUPAC name is 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.

Molecular Properties

Compound Name4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
PubChem CID155927947
Molecular FormulaC16H19N5OS
Molecular Weight329.43 g/mol
Exact Mass329.13
IUPAC Name4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile
SMILESCOc1ccc(-c2nc(SCC(C)C)nc(NN)c2C#N)cc1
InChIInChI=1S/C16H19N5OS/c1-10(2)9-23-16-19-14(13(8-17)15(20-16)21-18)11-4-6-12(22-3)7-5-11/h4-7,10H,9,18H2,1-3H3,(H,19,20,21)
InChIKeyYCGOJUVPIARBHA-UHFFFAOYSA-N
XLogP3.06
TPSA96.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The IUPAC name of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile (CID 155927947) is 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The canonical SMILES for 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is COc1ccc(-c2nc(SCC(C)C)nc(NN)c2C#N)cc1.
What is the InChIKey of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
The InChIKey is YCGOJUVPIARBHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19N5OS/c1-10(2)9-23-16-19-14(13(8-17)15(20-16)21-18)11-4-6-12(22-3)7-5-11/h4-7,10H,9,18H2,1-3H3,(H,19,20,21).
What are the key properties of 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile?
4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile has a molecular weight of 329.43 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydrazinyl-6-(4-methoxyphenyl)-2-(2-methylpropylsulfanyl)pyrimidine-5-carbonitrile is sourced from PubChem (CID 155927947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).