4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol

C22H17ClN4O — CID 69347260

IUPAC4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol
SMILESOc1ccc(Nc2cc(-c3ccccc3)nc(Nc3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H17ClN4O/c23-18-13-17(11-12-20(18)28)24-21-14-19(15-7-3-1-4-8-15)26-22(27-21)25-16-9-5-2-6-10-16/h1-14,28H,(H2,24,25,26,27)
InChIKeyQFZYUAYLSLCLNL-UHFFFAOYSA-N
MW388.86 g/mol
LogP5.99
Rot. Bonds5

About 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol

4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol (PubChem CID 69347260) has the molecular formula C22H17ClN4O and a molecular weight of 388.86 g/mol. Its IUPAC name is 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol.

Molecular Properties

Compound Name4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol
PubChem CID69347260
Molecular FormulaC22H17ClN4O
Molecular Weight388.86 g/mol
Exact Mass388.11
IUPAC Name4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol
SMILESOc1ccc(Nc2cc(-c3ccccc3)nc(Nc3ccccc3)n2)cc1Cl
InChIInChI=1S/C22H17ClN4O/c23-18-13-17(11-12-20(18)28)24-21-14-19(15-7-3-1-4-8-15)26-22(27-21)25-16-9-5-2-6-10-16/h1-14,28H,(H2,24,25,26,27)
InChIKeyQFZYUAYLSLCLNL-UHFFFAOYSA-N
XLogP5.99
TPSA70.07 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.86
LogP ≤ 55.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-N-(4-chlorophenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-6-phenylpyrimidine-2,4-diamine
CID 112938199
2-N-tert-butyl-4-N-(4-methylphenyl)-6-phenylpyrimidine-2,4-diamine
CID 112937847
4-N-(3-chloro-4-fluorophenyl)-6-phenyl-2-N-prop-2-enylpyrimidine-2,4-diamine
CID 112933484
4-N-(3-chloro-4-methoxyphenyl)-6-phenyl-2-N-propylpyrimidine-2,4-diamine
CID 112932590
2-N-(3-chloro-4-methylphenyl)-4-N-[3-(dimethylamino)propyl]-6-phenylpyrimidine-2,4-diamine
CID 112936136
4-[(2-methyl-6-phenylpyrimidin-4-yl)amino]phenol
CID 16876818
4-N-(2-methylpropyl)-2-N,6-diphenylpyrimidine-2,4-diamine
CID 112933760
2-N-(4-chlorophenyl)-4-N-[2-(dimethylamino)ethyl]-6-phenylpyrimidine-2,4-diamine
CID 112935858
4-N-(4-methylphenyl)-6-phenyl-2-N-propan-2-ylpyrimidine-2,4-diamine
CID 112932857
4-N-(3,4-dichlorophenyl)-2-methyl-6-N-phenylpyrimidine-4,6-diamine
CID 112876939
2-N-(4-chlorophenyl)-4-N-(furan-2-ylmethyl)-6-phenylpyrimidine-2,4-diamine
CID 112936767
N-(3-chloro-4-methylphenyl)-4-(4-methylpiperazin-1-yl)-6-phenylpyrimidin-2-amine
CID 112936313

Frequently Asked Questions

What is the IUPAC name of 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol?
The IUPAC name of 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol (CID 69347260) is 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol.
What is the SMILES notation for 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol?
The canonical SMILES for 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol is Oc1ccc(Nc2cc(-c3ccccc3)nc(Nc3ccccc3)n2)cc1Cl.
What is the InChIKey of 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol?
The InChIKey is QFZYUAYLSLCLNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17ClN4O/c23-18-13-17(11-12-20(18)28)24-21-14-19(15-7-3-1-4-8-15)26-22(27-21)25-16-9-5-2-6-10-16/h1-14,28H,(H2,24,25,26,27).
What are the key properties of 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol?
4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol has a molecular weight of 388.86 g/mol, XLogP of 5.99, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-anilino-6-phenylpyrimidin-4-yl)amino]-2-chlorophenol is sourced from PubChem (CID 69347260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).