3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one

C11H7ClN4O — CID 87584662

IUPAC3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1cc(Cl)ncn1
InChIInChI=1S/C11H7ClN4O/c12-9-5-10(14-6-13-9)16-8-4-2-1-3-7(8)15-11(16)17/h1-6H,(H,15,17)
InChIKeyWZSBXWPHHBQBTK-UHFFFAOYSA-N
MW246.66 g/mol
LogP1.76
Rot. Bonds1

About 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one

3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one (PubChem CID 87584662) has the molecular formula C11H7ClN4O and a molecular weight of 246.66 g/mol. Its IUPAC name is 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one.

Molecular Properties

Compound Name3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one
PubChem CID87584662
Molecular FormulaC11H7ClN4O
Molecular Weight246.66 g/mol
Exact Mass246.03
IUPAC Name3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one
SMILESO=c1[nH]c2ccccc2n1-c1cc(Cl)ncn1
InChIInChI=1S/C11H7ClN4O/c12-9-5-10(14-6-13-9)16-8-4-2-1-3-7(8)15-11(16)17/h1-6H,(H,15,17)
InChIKeyWZSBXWPHHBQBTK-UHFFFAOYSA-N
XLogP1.76
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.66
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one?
The IUPAC name of 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one (CID 87584662) is 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one.
What is the SMILES notation for 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one?
The canonical SMILES for 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one is O=c1[nH]c2ccccc2n1-c1cc(Cl)ncn1.
What is the InChIKey of 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one?
The InChIKey is WZSBXWPHHBQBTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7ClN4O/c12-9-5-10(14-6-13-9)16-8-4-2-1-3-7(8)15-11(16)17/h1-6H,(H,15,17).
What are the key properties of 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one?
3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one has a molecular weight of 246.66 g/mol, XLogP of 1.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloropyrimidin-4-yl)-1H-benzimidazol-2-one is sourced from PubChem (CID 87584662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).