1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one

C26H25N5O2 — CID 54580239

IUPAC1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIInChI=1S/C26H25N5O2/c1-29-21-10-3-4-11-22(21)31(26(29)32)19-9-6-7-15-30(17-19)25-27-14-13-20(28-25)24-16-18-8-2-5-12-23(18)33-24/h2-5,8,10-14,16,19H,6-7,9,15,17H2,1H3
InChIKeyYPTLBWYPBTYHLH-UHFFFAOYSA-N
MW439.52 g/mol
LogP4.77
Rot. Bonds3

About 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one

1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one (PubChem CID 54580239) has the molecular formula C26H25N5O2 and a molecular weight of 439.52 g/mol. Its IUPAC name is 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one.

Molecular Properties

Compound Name1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one
PubChem CID54580239
Molecular FormulaC26H25N5O2
Molecular Weight439.52 g/mol
Exact Mass439.20
IUPAC Name1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one
SMILESCn1c(=O)n(C2CCCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21
InChIInChI=1S/C26H25N5O2/c1-29-21-10-3-4-11-22(21)31(26(29)32)19-9-6-7-15-30(17-19)25-27-14-13-20(28-25)24-16-18-8-2-5-12-23(18)33-24/h2-5,8,10-14,16,19H,6-7,9,15,17H2,1H3
InChIKeyYPTLBWYPBTYHLH-UHFFFAOYSA-N
XLogP4.77
TPSA69.09 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.52
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one?
The IUPAC name of 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one (CID 54580239) is 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one.
What is the SMILES notation for 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one?
The canonical SMILES for 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one is Cn1c(=O)n(C2CCCCN(c3nccc(-c4cc5ccccc5o4)n3)C2)c2ccccc21.
What is the InChIKey of 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one?
The InChIKey is YPTLBWYPBTYHLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N5O2/c1-29-21-10-3-4-11-22(21)31(26(29)32)19-9-6-7-15-30(17-19)25-27-14-13-20(28-25)24-16-18-8-2-5-12-23(18)33-24/h2-5,8,10-14,16,19H,6-7,9,15,17H2,1H3.
What are the key properties of 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one?
1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one has a molecular weight of 439.52 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[4-(1-benzofuran-2-yl)pyrimidin-2-yl]azepan-3-yl]-3-methylbenzimidazol-2-one is sourced from PubChem (CID 54580239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).