2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile

C14H10BrN5O — CID 106999135

IUPAC2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile
SMILESCOc1nc(-n2c(CC#N)nc3ccccc32)ncc1Br
InChIInChI=1S/C14H10BrN5O/c1-21-13-9(15)8-17-14(19-13)20-11-5-3-2-4-10(11)18-12(20)6-7-16/h2-5,8H,6H2,1H3
InChIKeyWSYMSFVCHGWUAK-UHFFFAOYSA-N
MW344.17 g/mol
LogP2.65
Rot. Bonds3

About 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile

2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile (PubChem CID 106999135) has the molecular formula C14H10BrN5O and a molecular weight of 344.17 g/mol. Its IUPAC name is 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile
PubChem CID106999135
Molecular FormulaC14H10BrN5O
Molecular Weight344.17 g/mol
Exact Mass343.01
IUPAC Name2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile
SMILESCOc1nc(-n2c(CC#N)nc3ccccc32)ncc1Br
InChIInChI=1S/C14H10BrN5O/c1-21-13-9(15)8-17-14(19-13)20-11-5-3-2-4-10(11)18-12(20)6-7-16/h2-5,8H,6H2,1H3
InChIKeyWSYMSFVCHGWUAK-UHFFFAOYSA-N
XLogP2.65
TPSA76.62 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.17
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-(5-bromo-4-methoxypyrimidin-2-yl)-2-methylbenzimidazole
CID 106999991
2-[1-(5-methyl-1,3,4-thiadiazol-2-yl)benzimidazol-2-yl]acetonitrile
CID 65208570
2-[1-(3-methylpyrazin-2-yl)benzimidazol-2-yl]acetonitrile
CID 83062998
2-[1-(4-aminophenyl)benzimidazol-2-yl]acetonitrile
CID 63641531
2-[1-(6-propylpyrimidin-4-yl)benzimidazol-2-yl]acetonitrile
CID 63637394
2-(5-bromo-4-methoxypyrimidin-2-yl)-1,3-dihydroisoindole
CID 113253600
2-[1-[5-(aminomethyl)-3-methyl-2-pyridinyl]benzimidazol-2-yl]acetonitrile
CID 80639228
2-(1-but-2-ynylbenzimidazol-2-yl)acetonitrile
CID 63637903
2-[1-[4-(aminomethyl)-3-methylphenyl]benzimidazol-2-yl]acetonitrile
CID 63640861
2-[2-(cyanomethyl)benzimidazol-1-yl]-3-methylbenzonitrile
CID 107107391
2-(1-propan-2-ylbenzimidazol-2-yl)acetonitrile
CID 55247145
2-[1-(2-amino-3-fluorophenyl)benzimidazol-2-yl]acetonitrile
CID 63638967

Frequently Asked Questions

What is the IUPAC name of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile?
The IUPAC name of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile (CID 106999135) is 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile.
What is the SMILES notation for 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile?
The canonical SMILES for 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile is COc1nc(-n2c(CC#N)nc3ccccc32)ncc1Br.
What is the InChIKey of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile?
The InChIKey is WSYMSFVCHGWUAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrN5O/c1-21-13-9(15)8-17-14(19-13)20-11-5-3-2-4-10(11)18-12(20)6-7-16/h2-5,8H,6H2,1H3.
What are the key properties of 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile?
2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile has a molecular weight of 344.17 g/mol, XLogP of 2.65, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(5-bromo-4-methoxypyrimidin-2-yl)benzimidazol-2-yl]acetonitrile is sourced from PubChem (CID 106999135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).