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

C26H28BrN5O3 — CID 142174735

IUPAC4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1ccc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br
InChIInChI=1S/C26H28BrN5O3/c1-16-13-18(32-9-11-35-12-10-32)15-21-24(16)31-25(30-21)23-20(6-8-29-26(23)33)28-7-5-17-3-4-22(34-2)19(27)14-17/h3-4,6,8,13-15H,5,7,9-12H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyNGWIBHXZCWXWHU-UHFFFAOYSA-N
MW538.45 g/mol
LogP4.49
Rot. Bonds7

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

4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (PubChem CID 142174735) has the molecular formula C26H28BrN5O3 and a molecular weight of 538.45 g/mol. Its IUPAC name is 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.

Molecular Properties

Compound Name4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
PubChem CID142174735
Molecular FormulaC26H28BrN5O3
Molecular Weight538.45 g/mol
Exact Mass537.14
IUPAC Name4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one
SMILESCOc1ccc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br
InChIInChI=1S/C26H28BrN5O3/c1-16-13-18(32-9-11-35-12-10-32)15-21-24(16)31-25(30-21)23-20(6-8-29-26(23)33)28-7-5-17-3-4-22(34-2)19(27)14-17/h3-4,6,8,13-15H,5,7,9-12H2,1-2H3,(H,30,31)(H2,28,29,33)
InChIKeyNGWIBHXZCWXWHU-UHFFFAOYSA-N
XLogP4.49
TPSA95.27 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.45
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The IUPAC name of 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one (CID 142174735) is 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one.
What is the SMILES notation for 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The canonical SMILES for 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is COc1ccc(CCNc2cc[nH]c(=O)c2-c2nc3c(C)cc(N4CCOCC4)cc3[nH]2)cc1Br.
What is the InChIKey of 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
The InChIKey is NGWIBHXZCWXWHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28BrN5O3/c1-16-13-18(32-9-11-35-12-10-32)15-21-24(16)31-25(30-21)23-20(6-8-29-26(23)33)28-7-5-17-3-4-22(34-2)19(27)14-17/h3-4,6,8,13-15H,5,7,9-12H2,1-2H3,(H,30,31)(H2,28,29,33).
What are the key properties of 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one?
4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one has a molecular weight of 538.45 g/mol, XLogP of 4.49, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-bromo-4-methoxyphenyl)ethylamino]-3-(4-methyl-6-morpholin-4-yl-1H-benzimidazol-2-yl)-1H-pyridin-2-one is sourced from PubChem (CID 142174735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).