ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate

C12H11N5O4S — CID 2798352

IUPACethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2ccc([N+](=O)[O-])cn2)nc1N
InChIInChI=1S/C12H11N5O4S/c1-2-21-11(18)8-6-15-12(16-10(8)13)22-9-4-3-7(5-14-9)17(19)20/h3-6H,2H2,1H3,(H2,13,15,16)
InChIKeyVUTUSUIHBVUSNU-UHFFFAOYSA-N
MW321.32 g/mol
LogP1.69
Rot. Bonds5

About ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate

ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate (PubChem CID 2798352) has the molecular formula C12H11N5O4S and a molecular weight of 321.32 g/mol. Its IUPAC name is ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
PubChem CID2798352
Molecular FormulaC12H11N5O4S
Molecular Weight321.32 g/mol
Exact Mass321.05
IUPAC Nameethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate
SMILESCCOC(=O)c1cnc(Sc2ccc([N+](=O)[O-])cn2)nc1N
InChIInChI=1S/C12H11N5O4S/c1-2-21-11(18)8-6-15-12(16-10(8)13)22-9-4-3-7(5-14-9)17(19)20/h3-6H,2H2,1H3,(H2,13,15,16)
InChIKeyVUTUSUIHBVUSNU-UHFFFAOYSA-N
XLogP1.69
TPSA134.13 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.32
LogP ≤ 51.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

ethyl 4-amino-2-(1-ethoxy-1-oxopropan-2-yl)sulfanylpyrimidine-5-carboxylate
CID 78987540
ethyl 4-amino-2-(2-ethylbutylsulfanyl)pyrimidine-5-carboxylate
CID 82928927
ethyl 4-amino-2-(2-phenylethylsulfanyl)pyrimidine-5-carboxylate
CID 864377
ethyl 2-(2-acetamidoethylsulfanyl)-4-aminopyrimidine-5-carboxylate
CID 78908165
ethyl 4-amino-2-(3-methylbutylsulfanyl)pyrimidine-5-carboxylate
CID 78910001
ethyl 4-amino-2-(2-bromoprop-2-enylsulfanyl)pyrimidine-5-carboxylate
CID 78968423
ethyl 4-amino-2-(3,3-dimethyl-2-oxobutyl)sulfanylpyrimidine-5-carboxylate
CID 16543032
ethyl 4-amino-2-(4-hydroxybutylsulfanyl)pyrimidine-5-carboxylate
CID 78925728
ethyl 4-amino-2-[2-(4-chloro-3-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31830535
(2S)-2-(4-amino-5-ethoxycarbonylpyrimidin-2-yl)sulfanylpropanoic acid
CID 864485
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31661678
ethyl 4-amino-2-[2-[(2-methylpropan-2-yl)oxy]ethylsulfanyl]pyrimidine-5-carboxylate
CID 115596148

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The IUPAC name of ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate (CID 2798352) is ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate is CCOC(=O)c1cnc(Sc2ccc([N+](=O)[O-])cn2)nc1N.
What is the InChIKey of ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
The InChIKey is VUTUSUIHBVUSNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N5O4S/c1-2-21-11(18)8-6-15-12(16-10(8)13)22-9-4-3-7(5-14-9)17(19)20/h3-6H,2H2,1H3,(H2,13,15,16).
What are the key properties of ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate?
ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate has a molecular weight of 321.32 g/mol, XLogP of 1.69, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-2-[(5-nitro-2-pyridinyl)sulfanyl]pyrimidine-5-carboxylate is sourced from PubChem (CID 2798352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).