2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine

C15H18ClN3S — CID 114793059

IUPAC2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)14-18-12(17)8-13(19-14)20-9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H2,17,18,19)
InChIKeyKBCGDVGSIQORCC-UHFFFAOYSA-N
MW307.85 g/mol
LogP4.30
Rot. Bonds3

About 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine

2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 114793059) has the molecular formula C15H18ClN3S and a molecular weight of 307.85 g/mol. Its IUPAC name is 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID114793059
Molecular FormulaC15H18ClN3S
Molecular Weight307.85 g/mol
Exact Mass307.09
IUPAC Name2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCC(C)(C)c1nc(N)cc(SCc2ccc(Cl)cc2)n1
InChIInChI=1S/C15H18ClN3S/c1-15(2,3)14-18-12(17)8-13(19-14)20-9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H2,17,18,19)
InChIKeyKBCGDVGSIQORCC-UHFFFAOYSA-N
XLogP4.30
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.85
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]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 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine (CID 114793059) is 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine is CC(C)(C)c1nc(N)cc(SCc2ccc(Cl)cc2)n1.
What is the InChIKey of 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is KBCGDVGSIQORCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3S/c1-15(2,3)14-18-12(17)8-13(19-14)20-9-10-4-6-11(16)7-5-10/h4-8H,9H2,1-3H3,(H2,17,18,19).
What are the key properties of 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine?
2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 307.85 g/mol, XLogP of 4.30, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-6-[(4-chlorophenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 114793059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).