4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

C23H21F2N3O3S — CID 135797315

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C23H21F2N3O3S/c1-3-17-21(14(2)20-18(24)7-4-8-19(20)25)26-23(27-22(17)29)32-13-5-6-15-9-11-16(12-10-15)28(30)31/h4-12,14H,3,13H2,1-2H3,(H,26,27,29)/b6-5+
InChIKeyCNBYEBZABPYAED-AATRIKPKSA-N
MW457.50 g/mol
LogP5.48
Rot. Bonds8

About 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one

4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797315) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797315
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C23H21F2N3O3S/c1-3-17-21(14(2)20-18(24)7-4-8-19(20)25)26-23(27-22(17)29)32-13-5-6-15-9-11-16(12-10-15)28(30)31/h4-12,14H,3,13H2,1-2H3,(H,26,27,29)/b6-5+
InChIKeyCNBYEBZABPYAED-AATRIKPKSA-N
XLogP5.48
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135797315) is 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is CCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is CNBYEBZABPYAED-AATRIKPKSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c1-3-17-21(14(2)20-18(24)7-4-8-19(20)25)26-23(27-22(17)29)32-13-5-6-15-9-11-16(12-10-15)28(30)31/h4-12,14H,3,13H2,1-2H3,(H,26,27,29)/b6-5+.
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 457.50 g/mol, XLogP of 5.48, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).