4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol

C21H20N6O — CID 117085289

IUPAC4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ccnc(Nc3ccc(-n4ccnc4)cc3)n2)cc1
InChIInChI=1S/C21H20N6O/c28-19-7-1-16(2-8-19)9-11-23-20-10-12-24-21(26-20)25-17-3-5-18(6-4-17)27-14-13-22-15-27/h1-8,10,12-15,28H,9,11H2,(H2,23,24,25,26)
InChIKeyDVLGRMNKPMJAIT-UHFFFAOYSA-N
MW372.43 g/mol
LogP3.77
Rot. Bonds7

About 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol

4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol (PubChem CID 117085289) has the molecular formula C21H20N6O and a molecular weight of 372.43 g/mol. Its IUPAC name is 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol.

Molecular Properties

Compound Name4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol
PubChem CID117085289
Molecular FormulaC21H20N6O
Molecular Weight372.43 g/mol
Exact Mass372.17
IUPAC Name4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol
SMILESOc1ccc(CCNc2ccnc(Nc3ccc(-n4ccnc4)cc3)n2)cc1
InChIInChI=1S/C21H20N6O/c28-19-7-1-16(2-8-19)9-11-23-20-10-12-24-21(26-20)25-17-3-5-18(6-4-17)27-14-13-22-15-27/h1-8,10,12-15,28H,9,11H2,(H2,23,24,25,26)
InChIKeyDVLGRMNKPMJAIT-UHFFFAOYSA-N
XLogP3.77
TPSA87.89 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.43
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol with MolForge

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Related Compounds

4-[2-[[2-(4-imidazol-1-ylanilino)-5-methylpyrimidin-4-yl]amino]ethyl]phenol
CID 117089740
4-[(4-imidazol-1-ylphenyl)methylamino]phenol
CID 43790371
4-[2-[[2-(propylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 80797099
4-[2-[[2-(isoquinolin-1-ylamino)pyrimidin-4-yl]amino]ethyl]phenol
CID 117082238
2-N-(4-tert-butylphenyl)-4-N-[2-(4-fluorophenyl)ethyl]pyrimidine-2,4-diamine
CID 112894726
N-[4-[[4-[2-(4-fluorophenyl)ethylamino]pyrimidin-2-yl]amino]phenyl]acetamide
CID 112894757
2-(4-hydroxyphenyl)-N-(4-imidazol-1-ylphenyl)acetamide
CID 78845003
4-N-[2-(4-chlorophenyl)ethyl]-2-N-(3,4-dimethylphenyl)pyrimidine-2,4-diamine
CID 112897068
ethyl 4-[[4-[2-(4-methoxyphenyl)ethylamino]pyrimidin-2-yl]amino]benzoate
CID 112895443
4-[2-[[4-anilino-6-[4-[[4-anilino-6-[2-(4-hydroxyphenyl)ethylamino]-1,3,5-triazin-2-yl]amino]anilino]-1,3,5-triazin-2-yl]amino]ethyl]phenol
CID 11181674
2-N-(4-imidazol-1-ylphenyl)-6-methyl-4-N-(2-morpholin-4-ylethyl)pyrimidine-2,4-diamine
CID 117083396
2-N-(4-ethylphenyl)-4-N-pentylpyrimidine-2,4-diamine
CID 112900354

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol?
The IUPAC name of 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol (CID 117085289) is 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol.
What is the SMILES notation for 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol?
The canonical SMILES for 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol is Oc1ccc(CCNc2ccnc(Nc3ccc(-n4ccnc4)cc3)n2)cc1.
What is the InChIKey of 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol?
The InChIKey is DVLGRMNKPMJAIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N6O/c28-19-7-1-16(2-8-19)9-11-23-20-10-12-24-21(26-20)25-17-3-5-18(6-4-17)27-14-13-22-15-27/h1-8,10,12-15,28H,9,11H2,(H2,23,24,25,26).
What are the key properties of 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol?
4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol has a molecular weight of 372.43 g/mol, XLogP of 3.77, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[2-(4-imidazol-1-ylanilino)pyrimidin-4-yl]amino]ethyl]phenol is sourced from PubChem (CID 117085289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).