4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C22H17BrClN5O3 — CID 135553385

IUPAC4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(Cl)c2nc(-c3c(NCC(O)c4ccc(OC)c(Br)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C22H17BrClN5O3/c1-25-12-8-14(24)20-16(9-12)28-21(29-20)19-15(5-6-26-22(19)31)27-10-17(30)11-3-4-18(32-2)13(23)7-11/h3-9,17,30H,10H2,2H3,(H,28,29)(H2,26,27,31)
InChIKeyJGVYGKYJBYDTCP-UHFFFAOYSA-N
MW514.77 g/mol
LogP5.04
Rot. Bonds6

About 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135553385) has the molecular formula C22H17BrClN5O3 and a molecular weight of 514.77 g/mol. Its IUPAC name is 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135553385
Molecular FormulaC22H17BrClN5O3
Molecular Weight514.77 g/mol
Exact Mass513.02
IUPAC Name4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILES[C-]#[N+]c1cc(Cl)c2nc(-c3c(NCC(O)c4ccc(OC)c(Br)c4)cc[nH]c3=O)[nH]c2c1
InChIInChI=1S/C22H17BrClN5O3/c1-25-12-8-14(24)20-16(9-12)28-21(29-20)19-15(5-6-26-22(19)31)27-10-17(30)11-3-4-18(32-2)13(23)7-11/h3-9,17,30H,10H2,2H3,(H,28,29)(H2,26,27,31)
InChIKeyJGVYGKYJBYDTCP-UHFFFAOYSA-N
XLogP5.04
TPSA107.39 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.77
LogP ≤ 55.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[[2-(3-chloro-4-methoxyphenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681852
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-[4-chloro-6-(trifluoromethyl)-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681889
4-[[(2R)-2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(1,2-dihydroimidazo[4,5-f]indazol-6-yl)-1H-pyridin-2-one
CID 135488030
4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(hydroxymethyl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 135681603
3-[4-chloro-6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]-4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 135681775
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681618
N-[2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-7-methyl-3H-benzimidazol-5-yl]acetamide
CID 135681594
3-[6-amino-4-methyl-5-(methyliminomethyl)-1H-benzimidazol-2-yl]-4-[[(2R)-2-(3-bromophenyl)-2-hydroxyethyl]amino]-1H-pyridin-2-one
CID 142923527
2-[4-[[2-(3-chlorophenyl)-2-hydroxyethyl]amino]-2-oxo-1H-pyridin-3-yl]-N',7-dimethyl-3H-benzimidazole-5-carboximidamide
CID 135681730
4-[[2-hydroxy-2-(4-methoxyphenyl)ethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681763
4-[[2-(5-bromo-2-methoxyphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
CID 135681647
4-[[(2R)-2-(3-chlorophenyl)-2-hydroxyethyl]amino]-3-[6-(4-ethylpiperazin-1-yl)-4-methyl-1H-benzimidazol-2-yl]-1H-pyridin-2-one
CID 137105859

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135553385) is 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one is [C-]#[N+]c1cc(Cl)c2nc(-c3c(NCC(O)c4ccc(OC)c(Br)c4)cc[nH]c3=O)[nH]c2c1.
What is the InChIKey of 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is JGVYGKYJBYDTCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17BrClN5O3/c1-25-12-8-14(24)20-16(9-12)28-21(29-20)19-15(5-6-26-22(19)31)27-10-17(30)11-3-4-18(32-2)13(23)7-11/h3-9,17,30H,10H2,2H3,(H,28,29)(H2,26,27,31).
What are the key properties of 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 514.77 g/mol, XLogP of 5.04, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromo-4-methoxyphenyl)-2-hydroxyethyl]amino]-3-(4-chloro-6-isocyano-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135553385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).