6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine

C20H21N3S — CID 46889090

IUPAC6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
SMILESNc1cc(Cc2ccccc2)nc(SCCCc2ccccc2)n1
InChIInChI=1S/C20H21N3S/c21-19-15-18(14-17-10-5-2-6-11-17)22-20(23-19)24-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,15H,7,12-14H2,(H2,21,22,23)
InChIKeyLYBBAONMSWIOGI-UHFFFAOYSA-N
MW335.48 g/mol
LogP4.37
Rot. Bonds7

About 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine

6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine (PubChem CID 46889090) has the molecular formula C20H21N3S and a molecular weight of 335.48 g/mol. Its IUPAC name is 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
PubChem CID46889090
Molecular FormulaC20H21N3S
Molecular Weight335.48 g/mol
Exact Mass335.15
IUPAC Name6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine
SMILESNc1cc(Cc2ccccc2)nc(SCCCc2ccccc2)n1
InChIInChI=1S/C20H21N3S/c21-19-15-18(14-17-10-5-2-6-11-17)22-20(23-19)24-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,15H,7,12-14H2,(H2,21,22,23)
InChIKeyLYBBAONMSWIOGI-UHFFFAOYSA-N
XLogP4.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.48
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine 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 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine (CID 46889090) is 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine is Nc1cc(Cc2ccccc2)nc(SCCCc2ccccc2)n1.
What is the InChIKey of 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine?
The InChIKey is LYBBAONMSWIOGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3S/c21-19-15-18(14-17-10-5-2-6-11-17)22-20(23-19)24-13-7-12-16-8-3-1-4-9-16/h1-6,8-11,15H,7,12-14H2,(H2,21,22,23).
What are the key properties of 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine?
6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine has a molecular weight of 335.48 g/mol, XLogP of 4.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-(3-phenylpropylsulfanyl)pyrimidin-4-amine is sourced from PubChem (CID 46889090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).