3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one

C25H25BrClN5O2 — CID 142174492

IUPAC3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NCCc2cccc(Cl)c2)c1-c1nc2c(Br)cc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C25H25BrClN5O2/c26-19-13-17(15-32-8-10-34-11-9-32)14-21-23(19)31-24(30-21)22-20(5-7-29-25(22)33)28-6-4-16-2-1-3-18(27)12-16/h1-3,5,7,12-14H,4,6,8-11,15H2,(H,30,31)(H2,28,29,33)
InChIKeyYHDYLRLTZDCZPQ-UHFFFAOYSA-N
MW542.87 g/mol
LogP4.82
Rot. Bonds7

About 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one

3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one (PubChem CID 142174492) has the molecular formula C25H25BrClN5O2 and a molecular weight of 542.87 g/mol. Its IUPAC name is 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one.

Molecular Properties

Compound Name3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one
PubChem CID142174492
Molecular FormulaC25H25BrClN5O2
Molecular Weight542.87 g/mol
Exact Mass541.09
IUPAC Name3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one
SMILESO=c1[nH]ccc(NCCc2cccc(Cl)c2)c1-c1nc2c(Br)cc(CN3CCOCC3)cc2[nH]1
InChIInChI=1S/C25H25BrClN5O2/c26-19-13-17(15-32-8-10-34-11-9-32)14-21-23(19)31-24(30-21)22-20(5-7-29-25(22)33)28-6-4-16-2-1-3-18(27)12-16/h1-3,5,7,12-14H,4,6,8-11,15H2,(H,30,31)(H2,28,29,33)
InChIKeyYHDYLRLTZDCZPQ-UHFFFAOYSA-N
XLogP4.82
TPSA86.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.87
LogP ≤ 54.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one?
The IUPAC name of 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one (CID 142174492) is 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one.
What is the SMILES notation for 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one?
The canonical SMILES for 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one is O=c1[nH]ccc(NCCc2cccc(Cl)c2)c1-c1nc2c(Br)cc(CN3CCOCC3)cc2[nH]1.
What is the InChIKey of 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one?
The InChIKey is YHDYLRLTZDCZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25BrClN5O2/c26-19-13-17(15-32-8-10-34-11-9-32)14-21-23(19)31-24(30-21)22-20(5-7-29-25(22)33)28-6-4-16-2-1-3-18(27)12-16/h1-3,5,7,12-14H,4,6,8-11,15H2,(H,30,31)(H2,28,29,33).
What are the key properties of 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one?
3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one has a molecular weight of 542.87 g/mol, XLogP of 4.82, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-bromo-6-(morpholin-4-ylmethyl)-1H-benzimidazol-2-yl]-4-[2-(3-chlorophenyl)ethylamino]-1H-pyridin-2-one is sourced from PubChem (CID 142174492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).