5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione

C23H21ClN2O2 — CID 153372852

IUPAC5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H21ClN2O2/c24-19-8-4-7-18(14-19)16-9-11-17(12-10-16)21-20(22(27)26-23(28)25-21)13-15-5-2-1-3-6-15/h1-9,14,17H,10-13H2,(H2,25,26,27,28)
InChIKeySQCYYDMRDPZIBS-UHFFFAOYSA-N
MW392.89 g/mol
LogP4.66
Rot. Bonds4

About 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione

5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 153372852) has the molecular formula C23H21ClN2O2 and a molecular weight of 392.89 g/mol. Its IUPAC name is 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID153372852
Molecular FormulaC23H21ClN2O2
Molecular Weight392.89 g/mol
Exact Mass392.13
IUPAC Name5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H21ClN2O2/c24-19-8-4-7-18(14-19)16-9-11-17(12-10-16)21-20(22(27)26-23(28)25-21)13-15-5-2-1-3-6-15/h1-9,14,17H,10-13H2,(H2,25,26,27,28)
InChIKeySQCYYDMRDPZIBS-UHFFFAOYSA-N
XLogP4.66
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.89
LogP ≤ 54.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (CID 153372852) is 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CC=C(c3cccc(Cl)c3)CC2)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is SQCYYDMRDPZIBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2/c24-19-8-4-7-18(14-19)16-9-11-17(12-10-16)21-20(22(27)26-23(28)25-21)13-15-5-2-1-3-6-15/h1-9,14,17H,10-13H2,(H2,25,26,27,28).
What are the key properties of 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 392.89 g/mol, XLogP of 4.66, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-6-[4-(3-chlorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 153372852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).