ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate

C16H12N4O5S2 — CID 56618142

IUPACethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(SSc3ccccc3[N+](=O)[O-])nccn2c1=O
InChIInChI=1S/C16H12N4O5S2/c1-2-25-16(22)10-9-18-13-14(17-7-8-19(13)15(10)21)27-26-12-6-4-3-5-11(12)20(23)24/h3-9H,2H2,1H3
InChIKeyPSESYVCAKPORIP-UHFFFAOYSA-N
MW404.43 g/mol
LogP2.97
Rot. Bonds6

About ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate

ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate (PubChem CID 56618142) has the molecular formula C16H12N4O5S2 and a molecular weight of 404.43 g/mol. Its IUPAC name is ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate
PubChem CID56618142
Molecular FormulaC16H12N4O5S2
Molecular Weight404.43 g/mol
Exact Mass404.02
IUPAC Nameethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate
SMILESCCOC(=O)c1cnc2c(SSc3ccccc3[N+](=O)[O-])nccn2c1=O
InChIInChI=1S/C16H12N4O5S2/c1-2-25-16(22)10-9-18-13-14(17-7-8-19(13)15(10)21)27-26-12-6-4-3-5-11(12)20(23)24/h3-9H,2H2,1H3
InChIKeyPSESYVCAKPORIP-UHFFFAOYSA-N
XLogP2.97
TPSA116.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 52.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', '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 2-methyl-3-nitrobenzoate
CID 2985503
ethyl 7-methyl-4,6-dioxopyrimido[1,2-c]quinazoline-3-carboxylate
CID 13060569
ethyl 6-chloro-4-nitropyridine-3-carboxylate
CID 133097776
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
ethyl 10-oxo-5-phenyl-4,5,7,9,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 53483485
ethyl 3-iodoimidazo[1,2-a]pyridine-8-carboxylate
CID 59588379
ethyl 5-acetyl-4-nitropyridine-2-carboxylate
CID 176632857
ethyl 3-iodo-8-nitroimidazo[1,2-a]pyridine-2-carboxylate
CID 53249809
ethyl 3-methyl-10-oxo-5-thia-7,9,13-triazatricyclo[7.4.0.02,6]trideca-1(13),2(6),3,7,11-pentaene-11-carboxylate
CID 15415707
ethyl 2,3-dihydroxy-3-(2-nitrophenyl)propanoate
CID 74433580
1-methyl-2-(2-nitrophenyl)sulfanylimidazole
CID 3377097
ethyl 2-(hydroxymethyl)-3-nitrobenzoate
CID 141366850

Frequently Asked Questions

What is the IUPAC name of ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate?
The IUPAC name of ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate (CID 56618142) is ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate.
What is the SMILES notation for ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate?
The canonical SMILES for ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate is CCOC(=O)c1cnc2c(SSc3ccccc3[N+](=O)[O-])nccn2c1=O.
What is the InChIKey of ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate?
The InChIKey is PSESYVCAKPORIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N4O5S2/c1-2-25-16(22)10-9-18-13-14(17-7-8-19(13)15(10)21)27-26-12-6-4-3-5-11(12)20(23)24/h3-9H,2H2,1H3.
What are the key properties of ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate?
ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate has a molecular weight of 404.43 g/mol, XLogP of 2.97, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9-[(2-nitrophenyl)disulfanyl]-4-oxopyrazino[1,2-a]pyrimidine-3-carboxylate is sourced from PubChem (CID 56618142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).