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

C23H20ClFN2O2 — CID 153372910

IUPAC5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3ccc(Cl)cc3F)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H20ClFN2O2/c24-17-10-11-18(20(25)13-17)15-6-8-16(9-7-15)21-19(22(28)27-23(29)26-21)12-14-4-2-1-3-5-14/h1-6,10-11,13,16H,7-9,12H2,(H2,26,27,28,29)
InChIKeyMIHXKJACJVPIKH-UHFFFAOYSA-N
MW410.88 g/mol
LogP4.80
Rot. Bonds4

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

5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 153372910) has the molecular formula C23H20ClFN2O2 and a molecular weight of 410.88 g/mol. Its IUPAC name is 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID153372910
Molecular FormulaC23H20ClFN2O2
Molecular Weight410.88 g/mol
Exact Mass410.12
IUPAC Name5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3ccc(Cl)cc3F)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H20ClFN2O2/c24-17-10-11-18(20(25)13-17)15-6-8-16(9-7-15)21-19(22(28)27-23(29)26-21)12-14-4-2-1-3-5-14/h1-6,10-11,13,16H,7-9,12H2,(H2,26,27,28,29)
InChIKeyMIHXKJACJVPIKH-UHFFFAOYSA-N
XLogP4.80
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.88
LogP ≤ 54.80
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-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (CID 153372910) is 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CC=C(c3ccc(Cl)cc3F)CC2)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is MIHXKJACJVPIKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O2/c24-17-10-11-18(20(25)13-17)15-6-8-16(9-7-15)21-19(22(28)27-23(29)26-21)12-14-4-2-1-3-5-14/h1-6,10-11,13,16H,7-9,12H2,(H2,26,27,28,29).
What are the key properties of 5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
5-benzyl-6-[4-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 410.88 g/mol, XLogP of 4.80, 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-(4-chloro-2-fluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 153372910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).