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

C12H11N3O3S — CID 7183965

IUPAC6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESCc1cc(SCc2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1
InChIInChI=1S/C12H11N3O3S/c1-8-6-11(14-12(16)13-8)19-7-9-2-4-10(5-3-9)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeySCYOYVGDHFYUNF-UHFFFAOYSA-N
MW277.31 g/mol
LogP2.28
Rot. Bonds4

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

6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one (PubChem CID 7183965) has the molecular formula C12H11N3O3S and a molecular weight of 277.31 g/mol. Its IUPAC name is 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one
PubChem CID7183965
Molecular FormulaC12H11N3O3S
Molecular Weight277.31 g/mol
Exact Mass277.05
IUPAC Name6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one
SMILESCc1cc(SCc2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1
InChIInChI=1S/C12H11N3O3S/c1-8-6-11(14-12(16)13-8)19-7-9-2-4-10(5-3-9)15(17)18/h2-6H,7H2,1H3,(H,13,14,16)
InChIKeySCYOYVGDHFYUNF-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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Related Compounds

5-methyl-4-((4-nitrobenzyl)thio)pyrimidin-2(1H)-one
CID 13088271
6-methyl-4-((3-nitrobenzyl)thio)pyrimidin-2(1H)-one
CID 7183993
4-benzylsulfanyl-6-[(4-nitrophenyl)methylsulfanyl]-1H-1,3,5-triazin-2-one
CID 54769182
5-methyl-4-((3-nitrobenzyl)thio)pyrimidin-2(1H)-one
CID 16822733
Thiazole, 4,5-dihydro-4,4-dimethyl-2-(2-(4-nitrophenyl)ethenyl)-
CID 6445978
4-((4-nitrobenzyl)thio)-6,7-dihydro-1H-cyclopenta[d]pyrimidin-2(5H)-one
CID 7527187
2-[(Z)-2-(4-nitrophenyl)vinyl]-4,5-dihydrothiazole
CID 6474284
6-Methyl-2-((4-nitrobenzyl)thio)pyrimidin-4(1H)-one
CID 135476048
4-[2-(4-nitrophenyl)ethenyl]-6-(trifluoromethyl)-1H-pyrimidin-2-one
CID 2986653
4-[(E)-2-(4-nitrophenyl)ethenyl]-6-(trifluoromethyl)pyrimidin-2(1H)-one
CID 5742141
2-[(6-Methyl-2-oxo-1,2-dihydropyrimidin-4-YL)sulfanyl]-N-(4-methylphenyl)acetamide
CID 7183882
6-methyl-4-((2-(4-nitrophenyl)-2-oxoethyl)thio)pyrimidin-2(1H)-one
CID 7183980

Frequently Asked Questions

What is the IUPAC name of 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The IUPAC name of 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one (CID 7183965) is 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The canonical SMILES for 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one is Cc1cc(SCc2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
The InChIKey is SCYOYVGDHFYUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O3S/c1-8-6-11(14-12(16)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 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one?
6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-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 6-methyl-4-[(4-nitrophenyl)methylsulfanyl]-1H-pyrimidin-2-one is sourced from PubChem (CID 7183965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).