5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one

C21H21FN2O2S — CID 174640532

IUPAC5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc(F)cc2)nc(-c2ccc(SC(C)O)cc2)[nH]c1=O
InChIInChI=1S/C21H21FN2O2S/c1-3-18-19(12-14-4-8-16(22)9-5-14)23-20(24-21(18)26)15-6-10-17(11-7-15)27-13(2)25/h4-11,13,25H,3,12H2,1-2H3,(H,23,24,26)
InChIKeyVJCACYYJHYZWMW-UHFFFAOYSA-N
MW384.48 g/mol
LogP4.16
Rot. Bonds6

About 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one

5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one (PubChem CID 174640532) has the molecular formula C21H21FN2O2S and a molecular weight of 384.48 g/mol. Its IUPAC name is 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one
PubChem CID174640532
Molecular FormulaC21H21FN2O2S
Molecular Weight384.48 g/mol
Exact Mass384.13
IUPAC Name5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2ccc(F)cc2)nc(-c2ccc(SC(C)O)cc2)[nH]c1=O
InChIInChI=1S/C21H21FN2O2S/c1-3-18-19(12-14-4-8-16(22)9-5-14)23-20(24-21(18)26)15-6-10-17(11-7-15)27-13(2)25/h4-11,13,25H,3,12H2,1-2H3,(H,23,24,26)
InChIKeyVJCACYYJHYZWMW-UHFFFAOYSA-N
XLogP4.16
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.48
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The IUPAC name of 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one (CID 174640532) is 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The canonical SMILES for 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one is CCc1c(Cc2ccc(F)cc2)nc(-c2ccc(SC(C)O)cc2)[nH]c1=O.
What is the InChIKey of 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
The InChIKey is VJCACYYJHYZWMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21FN2O2S/c1-3-18-19(12-14-4-8-16(22)9-5-14)23-20(24-21(18)26)15-6-10-17(11-7-15)27-13(2)25/h4-11,13,25H,3,12H2,1-2H3,(H,23,24,26).
What are the key properties of 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one?
5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one has a molecular weight of 384.48 g/mol, XLogP of 4.16, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-4-[(4-fluorophenyl)methyl]-2-[4-(1-hydroxyethylsulfanyl)phenyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 174640532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).