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

C13H11N3O4S — CID 7183980

IUPAC6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one
SMILESCc1cc(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1
InChIInChI=1S/C13H11N3O4S/c1-8-6-12(15-13(18)14-8)21-7-11(17)9-2-4-10(5-3-9)16(19)20/h2-6H,7H2,1H3,(H,14,15,18)
InChIKeyJKOGYXXMKVEJMI-UHFFFAOYSA-N
MW305.31 g/mol
LogP1.96
Rot. Bonds5

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

6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one (PubChem CID 7183980) has the molecular formula C13H11N3O4S and a molecular weight of 305.31 g/mol. Its IUPAC name is 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one.

Molecular Properties

Compound Name6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one
PubChem CID7183980
Molecular FormulaC13H11N3O4S
Molecular Weight305.31 g/mol
Exact Mass305.05
IUPAC Name6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one
SMILESCc1cc(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1
InChIInChI=1S/C13H11N3O4S/c1-8-6-12(15-13(18)14-8)21-7-11(17)9-2-4-10(5-3-9)16(19)20/h2-6H,7H2,1H3,(H,14,15,18)
InChIKeyJKOGYXXMKVEJMI-UHFFFAOYSA-N
XLogP1.96
TPSA105.96 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.31
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one?
The IUPAC name of 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one (CID 7183980) is 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one.
What is the SMILES notation for 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one?
The canonical SMILES for 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one is Cc1cc(SCC(=O)c2ccc([N+](=O)[O-])cc2)nc(=O)[nH]1.
What is the InChIKey of 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one?
The InChIKey is JKOGYXXMKVEJMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O4S/c1-8-6-12(15-13(18)14-8)21-7-11(17)9-2-4-10(5-3-9)16(19)20/h2-6H,7H2,1H3,(H,14,15,18).
What are the key properties of 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one?
6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one has a molecular weight of 305.31 g/mol, XLogP of 1.96, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-4-[2-(4-nitrophenyl)-2-oxoethyl]sulfanyl-1H-pyrimidin-2-one is sourced from PubChem (CID 7183980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).