4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol

C16H14N4O — CID 11572678

IUPAC4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol
SMILESNc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIInChI=1S/C16H14N4O/c17-12-3-1-2-11(10-12)15-8-9-18-16(20-15)19-13-4-6-14(21)7-5-13/h1-10,21H,17H2,(H,18,19,20)
InChIKeyXSOKAUVTVVRPLR-UHFFFAOYSA-N
MW278.32 g/mol
LogP3.17
Rot. Bonds3

About 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol

4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol (PubChem CID 11572678) has the molecular formula C16H14N4O and a molecular weight of 278.32 g/mol. Its IUPAC name is 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol.

Molecular Properties

Compound Name4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol
PubChem CID11572678
Molecular FormulaC16H14N4O
Molecular Weight278.32 g/mol
Exact Mass278.12
IUPAC Name4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol
SMILESNc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1
InChIInChI=1S/C16H14N4O/c17-12-3-1-2-11(10-12)15-8-9-18-16(20-15)19-13-4-6-14(21)7-5-13/h1-10,21H,17H2,(H,18,19,20)
InChIKeyXSOKAUVTVVRPLR-UHFFFAOYSA-N
XLogP3.17
TPSA84.06 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.32
LogP ≤ 53.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol?
The IUPAC name of 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol (CID 11572678) is 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol.
What is the SMILES notation for 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol?
The canonical SMILES for 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol is Nc1cccc(-c2ccnc(Nc3ccc(O)cc3)n2)c1.
What is the InChIKey of 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol?
The InChIKey is XSOKAUVTVVRPLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N4O/c17-12-3-1-2-11(10-12)15-8-9-18-16(20-15)19-13-4-6-14(21)7-5-13/h1-10,21H,17H2,(H,18,19,20).
What are the key properties of 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol?
4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol has a molecular weight of 278.32 g/mol, XLogP of 3.17, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3-aminophenyl)pyrimidin-2-yl]amino]phenol is sourced from PubChem (CID 11572678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).