4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

C24H21BrN6O2 — CID 135469646

IUPAC4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Br)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C24H21BrN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33)
InChIKeySQNXDJMPLAKIID-UHFFFAOYSA-N
MW505.38 g/mol
LogP4.32
Rot. Bonds6

About 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one

4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135469646) has the molecular formula C24H21BrN6O2 and a molecular weight of 505.38 g/mol. Its IUPAC name is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135469646
Molecular FormulaC24H21BrN6O2
Molecular Weight505.38 g/mol
Exact Mass504.09
IUPAC Name4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Br)c4)cc[nH]c3=O)nc12
InChIInChI=1S/C24H21BrN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33)
InChIKeySQNXDJMPLAKIID-UHFFFAOYSA-N
XLogP4.32
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.38
LogP ≤ 54.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135469646) is 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1cc(-n2ccnc2)cc2[nH]c(-c3c(NCC(O)c4cccc(Br)c4)cc[nH]c3=O)nc12.
What is the InChIKey of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is SQNXDJMPLAKIID-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN6O2/c1-14-9-17(31-8-7-26-13-31)11-19-22(14)30-23(29-19)21-18(5-6-27-24(21)33)28-12-20(32)15-3-2-4-16(25)10-15/h2-11,13,20,32H,12H2,1H3,(H,29,30)(H2,27,28,33).
What are the key properties of 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 505.38 g/mol, XLogP of 4.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromophenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135469646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).