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

C25H23BrN6O2 — CID 135681618

IUPAC4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Br
InChIInChI=1S/C25H23BrN6O2/c1-14-3-4-16(10-18(14)26)21(33)12-29-19-5-6-28-25(34)22(19)24-30-20-11-17(32-8-7-27-13-32)9-15(2)23(20)31-24/h3-11,13,21,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34)
InChIKeyWKYULSZHTFTUBP-UHFFFAOYSA-N
MW519.40 g/mol
LogP4.63
Rot. Bonds6

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

4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 135681618) has the molecular formula C25H23BrN6O2 and a molecular weight of 519.40 g/mol. Its IUPAC name is 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID135681618
Molecular FormulaC25H23BrN6O2
Molecular Weight519.40 g/mol
Exact Mass518.11
IUPAC Name4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Br
InChIInChI=1S/C25H23BrN6O2/c1-14-3-4-16(10-18(14)26)21(33)12-29-19-5-6-28-25(34)22(19)24-30-20-11-17(32-8-7-27-13-32)9-15(2)23(20)31-24/h3-11,13,21,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34)
InChIKeyWKYULSZHTFTUBP-UHFFFAOYSA-N
XLogP4.63
TPSA111.62 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.40
LogP ≤ 54.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(3-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 135681618) is 4-[[2-(3-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-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-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is Cc1ccc(C(O)CNc2cc[nH]c(=O)c2-c2nc3c(C)cc(-n4ccnc4)cc3[nH]2)cc1Br.
What is the InChIKey of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is WKYULSZHTFTUBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN6O2/c1-14-3-4-16(10-18(14)26)21(33)12-29-19-5-6-28-25(34)22(19)24-30-20-11-17(32-8-7-27-13-32)9-15(2)23(20)31-24/h3-11,13,21,33H,12H2,1-2H3,(H,30,31)(H2,28,29,34).
What are the key properties of 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 519.40 g/mol, XLogP of 4.63, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(3-bromo-4-methylphenyl)-2-hydroxyethyl]amino]-3-(6-imidazol-1-yl-4-methyl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 135681618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).