3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

C26H20N6O3 — CID 67044581

IUPAC3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4ncccn4)[nH]c3c2)c1
InChIInChI=1S/C26H20N6O3/c1-35-18-7-4-6-17(15-18)32-23(33)19-8-2-3-9-20(19)26(32,34)16-10-11-21-22(14-16)30-25(29-21)31-24-27-12-5-13-28-24/h2-15,34H,1H3,(H2,27,28,29,30,31)
InChIKeyBTKNFTNXURXXGI-UHFFFAOYSA-N
MW464.49 g/mol
LogP3.96
Rot. Bonds5

About 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one

3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (PubChem CID 67044581) has the molecular formula C26H20N6O3 and a molecular weight of 464.49 g/mol. Its IUPAC name is 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.

Molecular Properties

Compound Name3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
PubChem CID67044581
Molecular FormulaC26H20N6O3
Molecular Weight464.49 g/mol
Exact Mass464.16
IUPAC Name3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one
SMILESCOc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4ncccn4)[nH]c3c2)c1
InChIInChI=1S/C26H20N6O3/c1-35-18-7-4-6-17(15-18)32-23(33)19-8-2-3-9-20(19)26(32,34)16-10-11-21-22(14-16)30-25(29-21)31-24-27-12-5-13-28-24/h2-15,34H,1H3,(H2,27,28,29,30,31)
InChIKeyBTKNFTNXURXXGI-UHFFFAOYSA-N
XLogP3.96
TPSA116.26 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.49
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The IUPAC name of 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one (CID 67044581) is 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one.
What is the SMILES notation for 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The canonical SMILES for 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is COc1cccc(N2C(=O)c3ccccc3C2(O)c2ccc3nc(Nc4ncccn4)[nH]c3c2)c1.
What is the InChIKey of 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
The InChIKey is BTKNFTNXURXXGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N6O3/c1-35-18-7-4-6-17(15-18)32-23(33)19-8-2-3-9-20(19)26(32,34)16-10-11-21-22(14-16)30-25(29-21)31-24-27-12-5-13-28-24/h2-15,34H,1H3,(H2,27,28,29,30,31).
What are the key properties of 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one?
3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one has a molecular weight of 464.49 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-(3-methoxyphenyl)-3-[2-(pyrimidin-2-ylamino)-3H-benzimidazol-5-yl]isoindol-1-one is sourced from PubChem (CID 67044581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).