5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione

C21H20N2O2S — CID 157201336

IUPAC5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3cccs3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H20N2O2S/c24-20-17(13-14-5-2-1-3-6-14)19(22-21(25)23-20)16-10-8-15(9-11-16)18-7-4-12-26-18/h1-8,12,16H,9-11,13H2,(H2,22,23,24,25)
InChIKeyNNHULQWCOGIVPL-UHFFFAOYSA-N
MW364.47 g/mol
LogP4.07
Rot. Bonds4

About 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione

5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione (PubChem CID 157201336) has the molecular formula C21H20N2O2S and a molecular weight of 364.47 g/mol. Its IUPAC name is 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione
PubChem CID157201336
Molecular FormulaC21H20N2O2S
Molecular Weight364.47 g/mol
Exact Mass364.12
IUPAC Name5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3cccs3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C21H20N2O2S/c24-20-17(13-14-5-2-1-3-6-14)19(22-21(25)23-20)16-10-8-15(9-11-16)18-7-4-12-26-18/h1-8,12,16H,9-11,13H2,(H2,22,23,24,25)
InChIKeyNNHULQWCOGIVPL-UHFFFAOYSA-N
XLogP4.07
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.47
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione (CID 157201336) is 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CC=C(c3cccs3)CC2)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione?
The InChIKey is NNHULQWCOGIVPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O2S/c24-20-17(13-14-5-2-1-3-6-14)19(22-21(25)23-20)16-10-8-15(9-11-16)18-7-4-12-26-18/h1-8,12,16H,9-11,13H2,(H2,22,23,24,25).
What are the key properties of 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione?
5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione has a molecular weight of 364.47 g/mol, XLogP of 4.07, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-(4-thiophen-2-ylcyclohex-3-en-1-yl)-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 157201336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).