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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Related Compounds

2-p-Tolylamino-thiazol-4-one
CID 135411781
N-Hydroxy-3-[(6-Oxo-4-Phenyl-1,6-Dihydropyrimidin-2-Yl)sulfanyl]propanamide
CID 135541986
4-[1-(2,6-difluorophenyl)ethyl]-5-ethyl-2-[(E)-3-(4-nitrophenyl)allyl]sulfanyl-1H-pyrimidin-6-one
CID 135797315
2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-3-methyl-4(3H)-pyrimidinone
CID 822154
2-[(2-{4-nitrophenyl}ethyl)sulfanyl]-4(3H)-pyrimidinone
CID 822155
3-Methyl-2-[(4-nitrophenyl)methylsulfanyl]-6,7-dihydrothieno[3,2-d]pyrimidin-4-one
CID 7197576
2-[(4-Nitrobenzyl)thio]-6-oxo-4-phenyl-1,6-dihydro-5-pyrimidinecarbonitrile
CID 135410602
2-[(Z)-4-Ethyl-phenylimino]-thiazolidin-4-one
CID 135468637
6-methyl-3-[(4-nitrophenyl)methylsulfanyl]-2H-1,2,4-triazin-5-one
CID 135422657
4-[(2,6-difluorophenyl)methyl]-5-methyl-2-[3-(4-nitrophenyl)prop-2-ynylsulfanyl]-1H-pyrimidin-6-one
CID 135797270
5-methyl-2-[(4-nitrophenyl)methylsulfanyl]-1H-[1,2,4]triazolo[1,5-a]pyrimidin-7-one
CID 146832100
6-methyl-4-((4-nitrobenzyl)thio)pyrimidin-2(1H)-one
CID 7183965

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).