4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol

C19H25N5O — CID 141190026

IUPAC4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2nccc(NC3=C(NC(C)(C)C)CC3)n2)ccc1O
InChIInChI=1S/C19H25N5O/c1-12-11-13(5-8-16(12)25)21-18-20-10-9-17(23-18)22-14-6-7-15(14)24-19(2,3)4/h5,8-11,24-25H,6-7H2,1-4H3,(H2,20,21,22,23)
InChIKeyWHQJYKZLXXCLAC-UHFFFAOYSA-N
MW339.44 g/mol
LogP4.04
Rot. Bonds5

About 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol

4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol (PubChem CID 141190026) has the molecular formula C19H25N5O and a molecular weight of 339.44 g/mol. Its IUPAC name is 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol.

Molecular Properties

Compound Name4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol
PubChem CID141190026
Molecular FormulaC19H25N5O
Molecular Weight339.44 g/mol
Exact Mass339.21
IUPAC Name4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol
SMILESCc1cc(Nc2nccc(NC3=C(NC(C)(C)C)CC3)n2)ccc1O
InChIInChI=1S/C19H25N5O/c1-12-11-13(5-8-16(12)25)21-18-20-10-9-17(23-18)22-14-6-7-15(14)24-19(2,3)4/h5,8-11,24-25H,6-7H2,1-4H3,(H2,20,21,22,23)
InChIKeyWHQJYKZLXXCLAC-UHFFFAOYSA-N
XLogP4.04
TPSA82.10 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 54.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol?
The IUPAC name of 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol (CID 141190026) is 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol.
What is the SMILES notation for 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol?
The canonical SMILES for 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol is Cc1cc(Nc2nccc(NC3=C(NC(C)(C)C)CC3)n2)ccc1O.
What is the InChIKey of 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol?
The InChIKey is WHQJYKZLXXCLAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25N5O/c1-12-11-13(5-8-16(12)25)21-18-20-10-9-17(23-18)22-14-6-7-15(14)24-19(2,3)4/h5,8-11,24-25H,6-7H2,1-4H3,(H2,20,21,22,23).
What are the key properties of 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol?
4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol has a molecular weight of 339.44 g/mol, XLogP of 4.04, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol is sourced from PubChem (CID 141190026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).