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

C23H19ClF2N2O2 — CID 153372926

IUPAC5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3ccc(Cl)c(F)c3F)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H19ClF2N2O2/c24-18-11-10-16(19(25)20(18)26)14-6-8-15(9-7-14)21-17(22(29)28-23(30)27-21)12-13-4-2-1-3-5-13/h1-6,10-11,15H,7-9,12H2,(H2,27,28,29,30)
InChIKeyULNMRPMFSXWKDQ-UHFFFAOYSA-N
MW428.87 g/mol
LogP4.94
Rot. Bonds4

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

5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (PubChem CID 153372926) has the molecular formula C23H19ClF2N2O2 and a molecular weight of 428.87 g/mol. Its IUPAC name is 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.

Molecular Properties

Compound Name5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
PubChem CID153372926
Molecular FormulaC23H19ClF2N2O2
Molecular Weight428.87 g/mol
Exact Mass428.11
IUPAC Name5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione
SMILESO=c1[nH]c(C2CC=C(c3ccc(Cl)c(F)c3F)CC2)c(Cc2ccccc2)c(=O)[nH]1
InChIInChI=1S/C23H19ClF2N2O2/c24-18-11-10-16(19(25)20(18)26)14-6-8-15(9-7-14)21-17(22(29)28-23(30)27-21)12-13-4-2-1-3-5-13/h1-6,10-11,15H,7-9,12H2,(H2,27,28,29,30)
InChIKeyULNMRPMFSXWKDQ-UHFFFAOYSA-N
XLogP4.94
TPSA65.72 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.87
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The IUPAC name of 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione (CID 153372926) is 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione.
What is the SMILES notation for 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The canonical SMILES for 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is O=c1[nH]c(C2CC=C(c3ccc(Cl)c(F)c3F)CC2)c(Cc2ccccc2)c(=O)[nH]1.
What is the InChIKey of 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
The InChIKey is ULNMRPMFSXWKDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClF2N2O2/c24-18-11-10-16(19(25)20(18)26)14-6-8-15(9-7-14)21-17(22(29)28-23(30)27-21)12-13-4-2-1-3-5-13/h1-6,10-11,15H,7-9,12H2,(H2,27,28,29,30).
What are the key properties of 5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione?
5-benzyl-6-[4-(4-chloro-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione has a molecular weight of 428.87 g/mol, XLogP of 4.94, 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-2,3-difluorophenyl)cyclohex-3-en-1-yl]-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 153372926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).