2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

C27H27N7O — CID 90465929

IUPAC2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(OCCN(C)C)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H27N7O/c1-18-14-24-25(31-26(30-24)19-6-4-8-21(15-19)35-13-12-34(2)3)16-23(18)33-27-29-11-9-22(32-27)20-7-5-10-28-17-20/h4-11,14-17H,12-13H2,1-3H3,(H,30,31)(H,29,32,33)
InChIKeyRGJOLVBIJKJWRO-UHFFFAOYSA-N
MW465.56 g/mol
LogP5.07
Rot. Bonds8

About 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine

2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (PubChem CID 90465929) has the molecular formula C27H27N7O and a molecular weight of 465.56 g/mol. Its IUPAC name is 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
PubChem CID90465929
Molecular FormulaC27H27N7O
Molecular Weight465.56 g/mol
Exact Mass465.23
IUPAC Name2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine
SMILESCc1cc2[nH]c(-c3cccc(OCCN(C)C)c3)nc2cc1Nc1nccc(-c2cccnc2)n1
InChIInChI=1S/C27H27N7O/c1-18-14-24-25(31-26(30-24)19-6-4-8-21(15-19)35-13-12-34(2)3)16-23(18)33-27-29-11-9-22(32-27)20-7-5-10-28-17-20/h4-11,14-17H,12-13H2,1-3H3,(H,30,31)(H,29,32,33)
InChIKeyRGJOLVBIJKJWRO-UHFFFAOYSA-N
XLogP5.07
TPSA91.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.56
LogP ≤ 55.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The IUPAC name of 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine (CID 90465929) is 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine.
What is the SMILES notation for 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The canonical SMILES for 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is Cc1cc2[nH]c(-c3cccc(OCCN(C)C)c3)nc2cc1Nc1nccc(-c2cccnc2)n1.
What is the InChIKey of 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
The InChIKey is RGJOLVBIJKJWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N7O/c1-18-14-24-25(31-26(30-24)19-6-4-8-21(15-19)35-13-12-34(2)3)16-23(18)33-27-29-11-9-22(32-27)20-7-5-10-28-17-20/h4-11,14-17H,12-13H2,1-3H3,(H,30,31)(H,29,32,33).
What are the key properties of 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine?
2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine has a molecular weight of 465.56 g/mol, XLogP of 5.07, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[2-(dimethylamino)ethoxy]phenyl]-6-methyl-N-(4-pyridin-3-ylpyrimidin-2-yl)-1H-benzimidazol-5-amine is sourced from PubChem (CID 90465929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).