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

C22H25N3S — CID 46889012

IUPAC6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(CSc2nc(N)cc(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N3S/c1-22(2,3)18-11-9-17(10-12-18)15-26-21-24-19(14-20(23)25-21)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3,(H2,23,24,25)
InChIKeyZSSOITXPGLBKOV-UHFFFAOYSA-N
MW363.53 g/mol
LogP5.24
Rot. Bonds5

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

6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine (PubChem CID 46889012) has the molecular formula C22H25N3S and a molecular weight of 363.53 g/mol. Its IUPAC name is 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine.

Molecular Properties

Compound Name6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine
PubChem CID46889012
Molecular FormulaC22H25N3S
Molecular Weight363.53 g/mol
Exact Mass363.18
IUPAC Name6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine
SMILESCC(C)(C)c1ccc(CSc2nc(N)cc(Cc3ccccc3)n2)cc1
InChIInChI=1S/C22H25N3S/c1-22(2,3)18-11-9-17(10-12-18)15-26-21-24-19(14-20(23)25-21)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3,(H2,23,24,25)
InChIKeyZSSOITXPGLBKOV-UHFFFAOYSA-N
XLogP5.24
TPSA51.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500363.53
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine?
The IUPAC name of 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine (CID 46889012) is 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine.
What is the SMILES notation for 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine?
The canonical SMILES for 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine is CC(C)(C)c1ccc(CSc2nc(N)cc(Cc3ccccc3)n2)cc1.
What is the InChIKey of 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine?
The InChIKey is ZSSOITXPGLBKOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3S/c1-22(2,3)18-11-9-17(10-12-18)15-26-21-24-19(14-20(23)25-21)13-16-7-5-4-6-8-16/h4-12,14H,13,15H2,1-3H3,(H2,23,24,25).
What are the key properties of 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine?
6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine has a molecular weight of 363.53 g/mol, XLogP of 5.24, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-benzyl-2-[(4-tert-butylphenyl)methylsulfanyl]pyrimidin-4-amine is sourced from PubChem (CID 46889012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).