N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

C21H24FN3O2S — CID 135952775

IUPACN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCCC1=CCCCC1
InChIInChI=1S/C21H24FN3O2S/c22-18-9-5-4-8-16(18)14-28-21-24-17(13-20(27)25-21)12-19(26)23-11-10-15-6-2-1-3-7-15/h4-6,8-9,13H,1-3,7,10-12,14H2,(H,23,26)(H,24,25,27)
InChIKeyWQWKUJRJCLJYIG-UHFFFAOYSA-N
MW401.51 g/mol
LogP3.75
Rot. Bonds8

About N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide

N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (PubChem CID 135952775) has the molecular formula C21H24FN3O2S and a molecular weight of 401.51 g/mol. Its IUPAC name is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.

Molecular Properties

Compound NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
PubChem CID135952775
Molecular FormulaC21H24FN3O2S
Molecular Weight401.51 g/mol
Exact Mass401.16
IUPAC NameN-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide
SMILESO=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCCC1=CCCCC1
InChIInChI=1S/C21H24FN3O2S/c22-18-9-5-4-8-16(18)14-28-21-24-17(13-20(27)25-21)12-19(26)23-11-10-15-6-2-1-3-7-15/h4-6,8-9,13H,1-3,7,10-12,14H2,(H,23,26)(H,24,25,27)
InChIKeyWQWKUJRJCLJYIG-UHFFFAOYSA-N
XLogP3.75
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.51
LogP ≤ 53.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The IUPAC name of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide (CID 135952775) is N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide.
What is the SMILES notation for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The canonical SMILES for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is O=C(Cc1cc(=O)[nH]c(SCc2ccccc2F)n1)NCCC1=CCCCC1.
What is the InChIKey of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
The InChIKey is WQWKUJRJCLJYIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24FN3O2S/c22-18-9-5-4-8-16(18)14-28-21-24-17(13-20(27)25-21)12-19(26)23-11-10-15-6-2-1-3-7-15/h4-6,8-9,13H,1-3,7,10-12,14H2,(H,23,26)(H,24,25,27).
What are the key properties of N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide?
N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide has a molecular weight of 401.51 g/mol, XLogP of 3.75, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(cyclohexen-1-yl)ethyl]-2-[2-[(2-fluorophenyl)methylsulfanyl]-6-oxo-1H-pyrimidin-4-yl]acetamide is sourced from PubChem (CID 135952775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).