[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone

C25H25N5O2 — CID 44565607

IUPAC[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone
SMILESCCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H25N5O2/c1-2-32-24-19(16-26-22(29-24)17-8-4-3-5-9-17)25(31)30-14-12-18(13-15-30)23-27-20-10-6-7-11-21(20)28-23/h3-11,16,18H,2,12-15H2,1H3,(H,27,28)
InChIKeyCMZRBXUKHORLJF-UHFFFAOYSA-N
MW427.51 g/mol
LogP4.44
Rot. Bonds5

About [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone

[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone (PubChem CID 44565607) has the molecular formula C25H25N5O2 and a molecular weight of 427.51 g/mol. Its IUPAC name is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone.

Molecular Properties

Compound Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone
PubChem CID44565607
Molecular FormulaC25H25N5O2
Molecular Weight427.51 g/mol
Exact Mass427.20
IUPAC Name[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone
SMILESCCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1
InChIInChI=1S/C25H25N5O2/c1-2-32-24-19(16-26-22(29-24)17-8-4-3-5-9-17)25(31)30-14-12-18(13-15-30)23-27-20-10-6-7-11-21(20)28-23/h3-11,16,18H,2,12-15H2,1H3,(H,27,28)
InChIKeyCMZRBXUKHORLJF-UHFFFAOYSA-N
XLogP4.44
TPSA84.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.51
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone?
The IUPAC name of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone (CID 44565607) is [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone.
What is the SMILES notation for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone?
The canonical SMILES for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone is CCOc1nc(-c2ccccc2)ncc1C(=O)N1CCC(c2nc3ccccc3[nH]2)CC1.
What is the InChIKey of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone?
The InChIKey is CMZRBXUKHORLJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O2/c1-2-32-24-19(16-26-22(29-24)17-8-4-3-5-9-17)25(31)30-14-12-18(13-15-30)23-27-20-10-6-7-11-21(20)28-23/h3-11,16,18H,2,12-15H2,1H3,(H,27,28).
What are the key properties of [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone?
[4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone has a molecular weight of 427.51 g/mol, XLogP of 4.44, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1H-benzimidazol-2-yl)piperidin-1-yl]-(4-ethoxy-2-phenylpyrimidin-5-yl)methanone is sourced from PubChem (CID 44565607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).