4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol

C21H23N3OS — CID 26833781

IUPAC4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(-c2cc(Nc3ccc(O)cc3)nc(SCC(C)C)n2)cc1
InChIInChI=1S/C21H23N3OS/c1-14(2)13-26-21-23-19(16-6-4-15(3)5-7-16)12-20(24-21)22-17-8-10-18(25)11-9-17/h4-12,14,25H,13H2,1-3H3,(H,22,23,24)
InChIKeyUANYPFLYOULWAS-UHFFFAOYSA-N
MW365.50 g/mol
LogP5.65
Rot. Bonds6

About 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol

4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol (PubChem CID 26833781) has the molecular formula C21H23N3OS and a molecular weight of 365.50 g/mol. Its IUPAC name is 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol.

Molecular Properties

Compound Name4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol
PubChem CID26833781
Molecular FormulaC21H23N3OS
Molecular Weight365.50 g/mol
Exact Mass365.16
IUPAC Name4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol
SMILESCc1ccc(-c2cc(Nc3ccc(O)cc3)nc(SCC(C)C)n2)cc1
InChIInChI=1S/C21H23N3OS/c1-14(2)13-26-21-23-19(16-6-4-15(3)5-7-16)12-20(24-21)22-17-8-10-18(25)11-9-17/h4-12,14,25H,13H2,1-3H3,(H,22,23,24)
InChIKeyUANYPFLYOULWAS-UHFFFAOYSA-N
XLogP5.65
TPSA58.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.50
LogP ≤ 55.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol?
The IUPAC name of 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol (CID 26833781) is 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol.
What is the SMILES notation for 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol?
The canonical SMILES for 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol is Cc1ccc(-c2cc(Nc3ccc(O)cc3)nc(SCC(C)C)n2)cc1.
What is the InChIKey of 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol?
The InChIKey is UANYPFLYOULWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3OS/c1-14(2)13-26-21-23-19(16-6-4-15(3)5-7-16)12-20(24-21)22-17-8-10-18(25)11-9-17/h4-12,14,25H,13H2,1-3H3,(H,22,23,24).
What are the key properties of 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol?
4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol has a molecular weight of 365.50 g/mol, XLogP of 5.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-(4-methylphenyl)-2-(2-methylpropylsulfanyl)pyrimidin-4-yl]amino]phenol is sourced from PubChem (CID 26833781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).