2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile

C15H16N4OS — CID 80864961

IUPAC2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1cc(Oc2ccccc2C#N)nc(SC)n1
InChIInChI=1S/C15H16N4OS/c1-3-8-17-13-9-14(19-15(18-13)21-2)20-12-7-5-4-6-11(12)10-16/h4-7,9H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyNYJSRKKOGUVCGZ-UHFFFAOYSA-N
MW300.39 g/mol
LogP3.68
Rot. Bonds6

About 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile

2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile (PubChem CID 80864961) has the molecular formula C15H16N4OS and a molecular weight of 300.39 g/mol. Its IUPAC name is 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile.

Molecular Properties

Compound Name2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
PubChem CID80864961
Molecular FormulaC15H16N4OS
Molecular Weight300.39 g/mol
Exact Mass300.10
IUPAC Name2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile
SMILESCCCNc1cc(Oc2ccccc2C#N)nc(SC)n1
InChIInChI=1S/C15H16N4OS/c1-3-8-17-13-9-14(19-15(18-13)21-2)20-12-7-5-4-6-11(12)10-16/h4-7,9H,3,8H2,1-2H3,(H,17,18,19)
InChIKeyNYJSRKKOGUVCGZ-UHFFFAOYSA-N
XLogP3.68
TPSA70.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.39
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The IUPAC name of 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile (CID 80864961) is 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile.
What is the SMILES notation for 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The canonical SMILES for 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile is CCCNc1cc(Oc2ccccc2C#N)nc(SC)n1.
What is the InChIKey of 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
The InChIKey is NYJSRKKOGUVCGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4OS/c1-3-8-17-13-9-14(19-15(18-13)21-2)20-12-7-5-4-6-11(12)10-16/h4-7,9H,3,8H2,1-2H3,(H,17,18,19).
What are the key properties of 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile?
2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile has a molecular weight of 300.39 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-methylsulfanyl-6-(propylamino)pyrimidin-4-yl]oxybenzonitrile is sourced from PubChem (CID 80864961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).