[4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone

C18H10ClN4O2+ — CID 123398295

IUPAC[4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone
SMILESO=C(c1ccc(Oc2nccnc2Cl)cc1)c1nc2c([nH]1)C=C[C+]=C2
InChIInChI=1S/C18H9ClN4O2/c19-16-18(21-10-9-20-16)25-12-7-5-11(6-8-12)15(24)17-22-13-3-1-2-4-14(13)23-17/h1,3-10H/p+1
InChIKeyDPNNHDPUZPNURB-UHFFFAOYSA-O
MW349.76 g/mol
LogP3.72
Rot. Bonds4

About [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone

[4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone (PubChem CID 123398295) has the molecular formula C18H10ClN4O2+ and a molecular weight of 349.76 g/mol. Its IUPAC name is [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone.

Molecular Properties

Compound Name[4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone
PubChem CID123398295
Molecular FormulaC18H10ClN4O2+
Molecular Weight349.76 g/mol
Exact Mass349.05
IUPAC Name[4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone
SMILESO=C(c1ccc(Oc2nccnc2Cl)cc1)c1nc2c([nH]1)C=C[C+]=C2
InChIInChI=1S/C18H9ClN4O2/c19-16-18(21-10-9-20-16)25-12-7-5-11(6-8-12)15(24)17-22-13-3-1-2-4-14(13)23-17/h1,3-10H/p+1
InChIKeyDPNNHDPUZPNURB-UHFFFAOYSA-O
XLogP3.72
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.76
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

Amg 579
CID 59351313
1h-Benzimidazol-2-Yl(4-{[3-(Tetrahydro-2h-Pyran-4-Yl)pyridin-2-Yl]oxy}phenyl)methanone
CID 59326858
1h-Benzimidazol-2-Yl(4-{[3-(Morpholin-4-Yl)pyrazin-2-Yl]oxy}phenyl)methanone
CID 46207938
4-(2-(4-(1H-benzo[d]imidazole-2-carbonyl)phenoxy)pyridin-3-yl)-1-methylpyrrolidin-2-one
CID 59326873
1-[3-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59326903
1-[4-[2-[4-(1H-benzimidazole-2-carbonyl)phenoxy]-3-pyridinyl]piperidin-1-yl]ethanone
CID 59327006
(1H-benzo[d]imidazol-2-yl)(4-(3-(tetrahydro-2H-pyran-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 59351198
(1H-benzo[d]imidazol-2-yl)(4-(3-(2-(trifluoromethyl)pyridin-4-yl)pyrazin-2-yloxy)phenyl)methanone
CID 46207696
1H-benzimidazol-2-yl-[4-[3-[4-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46207939
1H-benzimidazol-2-yl-[4-[3-[4-(2-hydroxypropan-2-yl)piperidin-1-yl]pyrazin-2-yl]oxyphenyl]methanone
CID 46208071
1H-benzimidazol-2-yl-[4-[3-(4-hydroxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208072
1H-benzimidazol-2-yl-[4-[3-(4-methoxypiperidin-1-yl)pyrazin-2-yl]oxyphenyl]methanone
CID 46208073

Frequently Asked Questions

What is the IUPAC name of [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone?
The IUPAC name of [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone (CID 123398295) is [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone.
What is the SMILES notation for [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone?
The canonical SMILES for [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone is O=C(c1ccc(Oc2nccnc2Cl)cc1)c1nc2c([nH]1)C=C[C+]=C2.
What is the InChIKey of [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone?
The InChIKey is DPNNHDPUZPNURB-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H9ClN4O2/c19-16-18(21-10-9-20-16)25-12-7-5-11(6-8-12)15(24)17-22-13-3-1-2-4-14(13)23-17/h1,3-10H/p+1.
What are the key properties of [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone?
[4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone has a molecular weight of 349.76 g/mol, XLogP of 3.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(3-chloropyrazin-2-yl)oxyphenyl]-(1,5-dihydrobenzimidazol-5-ylium-2-yl)methanone is sourced from PubChem (CID 123398295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).