2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

C15H17N3O5S — CID 170921268

IUPAC2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCSCCOC(=O)C1C(C)=NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5S/c1-9-12(14(19)23-6-7-24-2)13(17-15(20)16-9)10-4-3-5-11(8-10)18(21)22/h3-5,8,12-13H,6-7H2,1-2H3,(H,17,20)
InChIKeyCCFONWCQEKGUEN-UHFFFAOYSA-N
MW351.38 g/mol
LogP2.34
Rot. Bonds6

About 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate

2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (PubChem CID 170921268) has the molecular formula C15H17N3O5S and a molecular weight of 351.38 g/mol. Its IUPAC name is 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.

Molecular Properties

Compound Name2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
PubChem CID170921268
Molecular FormulaC15H17N3O5S
Molecular Weight351.38 g/mol
Exact Mass351.09
IUPAC Name2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
SMILESCSCCOC(=O)C1C(C)=NC(=O)NC1c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C15H17N3O5S/c1-9-12(14(19)23-6-7-24-2)13(17-15(20)16-9)10-4-3-5-11(8-10)18(21)22/h3-5,8,12-13H,6-7H2,1-2H3,(H,17,20)
InChIKeyCCFONWCQEKGUEN-UHFFFAOYSA-N
XLogP2.34
TPSA110.90 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.38
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 6-(2-hydroxy-5-nitrophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 57110055
propyl 6-(3-methoxyphenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 170921375
ethyl 6-(3-bromophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91360958
ethyl 6-(3-chlorophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91049028
ethyl 6-(3-cyanophenyl)-4-methyl-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate
CID 91540393
bis[2-(dimethylamino)ethyl] 2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57033298
diethyl (1S,2S,3S)-4-methyl-2-(3-nitrophenyl)-6-oxocyclohex-4-ene-1,3-dicarboxylate
CID 1308087
butyl (4R)-2,7,7-trimethyl-4-(3-nitrophenyl)-5-oxo-3,4,6,8-tetrahydroquinoline-3-carboxylate
CID 7085754
5-O-ethyl 3-O-methyl 2-methyl-6-(methylsulfanylmethyl)-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 54066960
2-methoxyethyl 6-ethyl-3-methyl-5-(3-nitrophenyl)-4,5-dihydropyridazine-4-carboxylate
CID 57190050
3-O-methyl 5-O-propyl (4S)-2,6-dimethyl-4-(3-nitrophenyl)-3,4-dihydropyridine-3,5-dicarboxylate
CID 57080104
bis(2-propan-2-ylsulfanylethyl) 2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 4073664

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The IUPAC name of 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate (CID 170921268) is 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate.
What is the SMILES notation for 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The canonical SMILES for 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is CSCCOC(=O)C1C(C)=NC(=O)NC1c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
The InChIKey is CCFONWCQEKGUEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17N3O5S/c1-9-12(14(19)23-6-7-24-2)13(17-15(20)16-9)10-4-3-5-11(8-10)18(21)22/h3-5,8,12-13H,6-7H2,1-2H3,(H,17,20).
What are the key properties of 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate?
2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate has a molecular weight of 351.38 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanylethyl 4-methyl-6-(3-nitrophenyl)-2-oxo-5,6-dihydro-1H-pyrimidine-5-carboxylate is sourced from PubChem (CID 170921268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).