3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

C20H25N5O — CID 126941192

IUPAC3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)c(=O)c1C
InChIInChI=1S/C20H25N5O/c1-14-15(2)21-13-25(20(14)26)11-16-7-9-24(10-8-16)12-19-22-17-5-3-4-6-18(17)23-19/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)
InChIKeyQVBRTQGAZMKRPF-UHFFFAOYSA-N
MW351.45 g/mol
LogP2.65
Rot. Bonds4

About 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one

3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (PubChem CID 126941192) has the molecular formula C20H25N5O and a molecular weight of 351.45 g/mol. Its IUPAC name is 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.

Molecular Properties

Compound Name3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
PubChem CID126941192
Molecular FormulaC20H25N5O
Molecular Weight351.45 g/mol
Exact Mass351.21
IUPAC Name3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one
SMILESCc1ncn(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)c(=O)c1C
InChIInChI=1S/C20H25N5O/c1-14-15(2)21-13-25(20(14)26)11-16-7-9-24(10-8-16)12-19-22-17-5-3-4-6-18(17)23-19/h3-6,13,16H,7-12H2,1-2H3,(H,22,23)
InChIKeyQVBRTQGAZMKRPF-UHFFFAOYSA-N
XLogP2.65
TPSA66.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.45
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The IUPAC name of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one (CID 126941192) is 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one.
What is the SMILES notation for 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The canonical SMILES for 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is Cc1ncn(CC2CCN(Cc3nc4ccccc4[nH]3)CC2)c(=O)c1C.
What is the InChIKey of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
The InChIKey is QVBRTQGAZMKRPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N5O/c1-14-15(2)21-13-25(20(14)26)11-16-7-9-24(10-8-16)12-19-22-17-5-3-4-6-18(17)23-19/h3-6,13,16H,7-12H2,1-2H3,(H,22,23).
What are the key properties of 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one?
3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one has a molecular weight of 351.45 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[1-(1H-benzimidazol-2-ylmethyl)piperidin-4-yl]methyl]-5,6-dimethylpyrimidin-4-one is sourced from PubChem (CID 126941192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).