3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol

C17H14N6O — CID 54582091

IUPAC3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol
SMILESNc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1
InChIInChI=1S/C17H14N6O/c18-15-9-16(20-10-19-15)23-14-7-2-1-6-13(14)22-17(23)21-11-4-3-5-12(24)8-11/h1-10,24H,(H,21,22)(H2,18,19,20)
InChIKeyHHSFFHPGHVJQOE-UHFFFAOYSA-N
MW318.34 g/mol
LogP2.85
Rot. Bonds3

About 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol

3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol (PubChem CID 54582091) has the molecular formula C17H14N6O and a molecular weight of 318.34 g/mol. Its IUPAC name is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol
PubChem CID54582091
Molecular FormulaC17H14N6O
Molecular Weight318.34 g/mol
Exact Mass318.12
IUPAC Name3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol
SMILESNc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1
InChIInChI=1S/C17H14N6O/c18-15-9-16(20-10-19-15)23-14-7-2-1-6-13(14)22-17(23)21-11-4-3-5-12(24)8-11/h1-10,24H,(H,21,22)(H2,18,19,20)
InChIKeyHHSFFHPGHVJQOE-UHFFFAOYSA-N
XLogP2.85
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.34
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol (CID 54582091) is 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol is Nc1cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)ncn1.
What is the InChIKey of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
The InChIKey is HHSFFHPGHVJQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N6O/c18-15-9-16(20-10-19-15)23-14-7-2-1-6-13(14)22-17(23)21-11-4-3-5-12(24)8-11/h1-10,24H,(H,21,22)(H2,18,19,20).
What are the key properties of 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol has a molecular weight of 318.34 g/mol, XLogP of 2.85, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-aminopyrimidin-4-yl)benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 54582091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).