4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

C20H17F2N3O3S — CID 135797339

IUPAC4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H17F2N3O3S/c1-2-14-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(14)26)29-11-12-6-8-13(9-7-12)25(27)28/h3-9H,2,10-11H2,1H3,(H,23,24,26)
InChIKeyRCEBXHQNKSKNRF-UHFFFAOYSA-N
MW417.44 g/mol
LogP4.40
Rot. Bonds7

About 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one

4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135797339) has the molecular formula C20H17F2N3O3S and a molecular weight of 417.44 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135797339
Molecular FormulaC20H17F2N3O3S
Molecular Weight417.44 g/mol
Exact Mass417.10
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCCc1c(Cc2c(F)cccc2F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C20H17F2N3O3S/c1-2-14-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(14)26)29-11-12-6-8-13(9-7-12)25(27)28/h3-9H,2,10-11H2,1H3,(H,23,24,26)
InChIKeyRCEBXHQNKSKNRF-UHFFFAOYSA-N
XLogP4.40
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.44
LogP ≤ 54.40
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-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135797339) is 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is CCc1c(Cc2c(F)cccc2F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is RCEBXHQNKSKNRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F2N3O3S/c1-2-14-18(10-15-16(21)4-3-5-17(15)22)23-20(24-19(14)26)29-11-12-6-8-13(9-7-12)25(27)28/h3-9H,2,10-11H2,1H3,(H,23,24,26).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 417.44 g/mol, XLogP of 4.40, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,6-difluorophenyl)methyl]-5-ethyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135797339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).