2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

C16H21N3S2 — CID 23294002

IUPAC2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N3S2/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(19-15)20-4/h5-9H,10H2,1-4H3,(H2,17,18,19)
InChIKeyVBFDYKJVLLNRHJ-UHFFFAOYSA-N
MW319.50 g/mol
LogP4.37
Rot. Bonds4

About 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine

2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (PubChem CID 23294002) has the molecular formula C16H21N3S2 and a molecular weight of 319.50 g/mol. Its IUPAC name is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.

Molecular Properties

Compound Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
PubChem CID23294002
Molecular FormulaC16H21N3S2
Molecular Weight319.50 g/mol
Exact Mass319.12
IUPAC Name2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine
SMILESCSc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1
InChIInChI=1S/C16H21N3S2/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(19-15)20-4/h5-9H,10H2,1-4H3,(H2,17,18,19)
InChIKeyVBFDYKJVLLNRHJ-UHFFFAOYSA-N
XLogP4.37
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.50
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-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 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The IUPAC name of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine (CID 23294002) is 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine.
What is the SMILES notation for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The canonical SMILES for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is CSc1cc(N)nc(SCc2ccc(C(C)(C)C)cc2)n1.
What is the InChIKey of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
The InChIKey is VBFDYKJVLLNRHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3S2/c1-16(2,3)12-7-5-11(6-8-12)10-21-15-18-13(17)9-14(19-15)20-4/h5-9H,10H2,1-4H3,(H2,17,18,19).
What are the key properties of 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine?
2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine has a molecular weight of 319.50 g/mol, XLogP of 4.37, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-tert-butylphenyl)methylsulfanyl]-6-methylsulfanylpyrimidin-4-amine is sourced from PubChem (CID 23294002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).