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

C12H11N3O3S — CID 135476048

IUPAC4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O3S/c1-8-6-11(16)14-12(13-8)19-7-9-2-4-10(5-3-9)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeyDZLSHRVBNSDZBD-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.28
Rot. Bonds4

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

4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (PubChem CID 135476048) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.

Molecular Properties

Compound Name4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
PubChem CID135476048
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one
SMILESCc1cc(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1
InChIInChI=1S/C12H11N3O3S/c1-8-6-11(16)14-12(13-8)19-7-9-2-4-10(5-3-9)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeyDZLSHRVBNSDZBD-UHFFFAOYSA-N
XLogP2.28
TPSA88.89 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.31
LogP ≤ 52.28
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-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The IUPAC name of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one (CID 135476048) is 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one.
What is the SMILES notation for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The canonical SMILES for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is Cc1cc(=O)[nH]c(SCc2ccc([N+](=O)[O-])cc2)n1.
What is the InChIKey of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
The InChIKey is DZLSHRVBNSDZBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-8-6-11(16)14-12(13-8)19-7-9-2-4-10(5-3-9)15(17)18/h2-6H,7H2,1H3,(H,13,14,16).
What are the key properties of 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one?
4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one has a molecular weight of 277.31 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-6-one is sourced from PubChem (CID 135476048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).