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

C19H15F2N3O3S — CID 135465424

IUPAC4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C19H15F2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKeyVQRIRMQKLXOJEO-UHFFFAOYSA-N
MW403.41 g/mol
LogP4.15
Rot. Bonds6

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

4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135465424) has the molecular formula C19H15F2N3O3S and a molecular weight of 403.41 g/mol. Its IUPAC name is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135465424
Molecular FormulaC19H15F2N3O3S
Molecular Weight403.41 g/mol
Exact Mass403.08
IUPAC Name4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1c(Cc2c(F)cccc2F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O
InChIInChI=1S/C19H15F2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25)
InChIKeyVQRIRMQKLXOJEO-UHFFFAOYSA-N
XLogP4.15
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.41
LogP ≤ 54.15
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-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135465424) is 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1c(Cc2c(F)cccc2F)nc(SCc2ccc([N+](=O)[O-])cc2)[nH]c1=O.
What is the InChIKey of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is VQRIRMQKLXOJEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15F2N3O3S/c1-11-17(9-14-15(20)3-2-4-16(14)21)22-19(23-18(11)25)28-10-12-5-7-13(8-6-12)24(26)27/h2-8H,9-10H2,1H3,(H,22,23,25).
What are the key properties of 4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 403.41 g/mol, XLogP of 4.15, 6 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-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135465424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).