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

C18H16N6O — CID 46893618

IUPAC3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol
SMILESCc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C18H16N6O/c1-11-20-16(19)10-17(21-11)24-15-8-3-2-7-14(15)23-18(24)22-12-5-4-6-13(25)9-12/h2-10,25H,1H3,(H,22,23)(H2,19,20,21)
InChIKeyBXHVWNJQHQUIPW-UHFFFAOYSA-N
MW332.37 g/mol
LogP3.16
Rot. Bonds3

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

3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol (PubChem CID 46893618) has the molecular formula C18H16N6O and a molecular weight of 332.37 g/mol. Its IUPAC name is 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol.

Molecular Properties

Compound Name3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol
PubChem CID46893618
Molecular FormulaC18H16N6O
Molecular Weight332.37 g/mol
Exact Mass332.14
IUPAC Name3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol
SMILESCc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1
InChIInChI=1S/C18H16N6O/c1-11-20-16(19)10-17(21-11)24-15-8-3-2-7-14(15)23-18(24)22-12-5-4-6-13(25)9-12/h2-10,25H,1H3,(H,22,23)(H2,19,20,21)
InChIKeyBXHVWNJQHQUIPW-UHFFFAOYSA-N
XLogP3.16
TPSA101.88 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.37
LogP ≤ 53.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
The IUPAC name of 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol (CID 46893618) is 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol.
What is the SMILES notation for 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
The canonical SMILES for 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol is Cc1nc(N)cc(-n2c(Nc3cccc(O)c3)nc3ccccc32)n1.
What is the InChIKey of 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
The InChIKey is BXHVWNJQHQUIPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N6O/c1-11-20-16(19)10-17(21-11)24-15-8-3-2-7-14(15)23-18(24)22-12-5-4-6-13(25)9-12/h2-10,25H,1H3,(H,22,23)(H2,19,20,21).
What are the key properties of 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol?
3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol has a molecular weight of 332.37 g/mol, XLogP of 3.16, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(6-amino-2-methylpyrimidin-4-yl)benzimidazol-2-yl]amino]phenol is sourced from PubChem (CID 46893618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).