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

C22H19F2N3O3S — CID 135797313

IUPAC4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H19F2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+
InChIKeyROYYAVFOWVQQGV-SNAWJCMRSA-N
MW443.48 g/mol
LogP5.22
Rot. Bonds7

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

4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (PubChem CID 135797313) has the molecular formula C22H19F2N3O3S and a molecular weight of 443.48 g/mol. Its IUPAC name is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
PubChem CID135797313
Molecular FormulaC22H19F2N3O3S
Molecular Weight443.48 g/mol
Exact Mass443.11
IUPAC Name4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one
SMILESCc1c(C(C)c2c(F)cccc2F)nc(SC/C=C/c2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C22H19F2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+
InChIKeyROYYAVFOWVQQGV-SNAWJCMRSA-N
XLogP5.22
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.48
LogP ≤ 55.22
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-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The IUPAC name of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one (CID 135797313) is 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-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-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The canonical SMILES for 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is Cc1c(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-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
The InChIKey is ROYYAVFOWVQQGV-SNAWJCMRSA-N. The full InChI is InChI=1S/C22H19F2N3O3S/c1-13(19-17(23)6-3-7-18(19)24)20-14(2)21(28)26-22(25-20)31-12-4-5-15-8-10-16(11-9-15)27(29)30/h3-11,13H,12H2,1-2H3,(H,25,26,28)/b5-4+.
What are the key properties of 4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one?
4-[1-(2,6-difluorophenyl)ethyl]-5-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one has a molecular weight of 443.48 g/mol, XLogP of 5.22, 7 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-methyl-2-[(E)-3-(4-nitrophenyl)prop-2-enyl]sulfanyl-1H-pyrimidin-6-one is sourced from PubChem (CID 135797313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).