4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol

C21H22ClFN4O — CID 22060685

IUPAC4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3cccc(C(C)(C)C)c3)n2)cc(Cl)c1O
InChIInChI=1S/C21H22ClFN4O/c1-12-8-15(10-16(22)18(12)28)26-20-24-11-17(23)19(27-20)25-14-7-5-6-13(9-14)21(2,3)4/h5-11,28H,1-4H3,(H2,24,25,26,27)
InChIKeyXGLDSVGGIBFPTQ-UHFFFAOYSA-N
MW400.89 g/mol
LogP6.07
Rot. Bonds4

About 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol

4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol (PubChem CID 22060685) has the molecular formula C21H22ClFN4O and a molecular weight of 400.89 g/mol. Its IUPAC name is 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol.

Molecular Properties

Compound Name4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
PubChem CID22060685
Molecular FormulaC21H22ClFN4O
Molecular Weight400.89 g/mol
Exact Mass400.15
IUPAC Name4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol
SMILESCc1cc(Nc2ncc(F)c(Nc3cccc(C(C)(C)C)c3)n2)cc(Cl)c1O
InChIInChI=1S/C21H22ClFN4O/c1-12-8-15(10-16(22)18(12)28)26-20-24-11-17(23)19(27-20)25-14-7-5-6-13(9-14)21(2,3)4/h5-11,28H,1-4H3,(H2,24,25,26,27)
InChIKeyXGLDSVGGIBFPTQ-UHFFFAOYSA-N
XLogP6.07
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.89
LogP ≤ 56.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol 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 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
The IUPAC name of 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol (CID 22060685) is 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol.
What is the SMILES notation for 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
The canonical SMILES for 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol is Cc1cc(Nc2ncc(F)c(Nc3cccc(C(C)(C)C)c3)n2)cc(Cl)c1O.
What is the InChIKey of 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
The InChIKey is XGLDSVGGIBFPTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN4O/c1-12-8-15(10-16(22)18(12)28)26-20-24-11-17(23)19(27-20)25-14-7-5-6-13(9-14)21(2,3)4/h5-11,28H,1-4H3,(H2,24,25,26,27).
What are the key properties of 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol?
4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol has a molecular weight of 400.89 g/mol, XLogP of 6.07, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-tert-butylanilino)-5-fluoropyrimidin-2-yl]amino]-2-chloro-6-methylphenol is sourced from PubChem (CID 22060685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).