ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate

C9H12N4O4S — CID 114044801

IUPACethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(NC)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4S/c1-3-17-7(14)5-18-8-6(13(15)16)4-11-9(10-2)12-8/h4H,3,5H2,1-2H3,(H,10,11,12)
InChIKeyVESMOWRTBVUBFR-UHFFFAOYSA-N
MW272.29 g/mol
LogP1.08
Rot. Bonds6

About ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate

ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate (PubChem CID 114044801) has the molecular formula C9H12N4O4S and a molecular weight of 272.29 g/mol. Its IUPAC name is ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
PubChem CID114044801
Molecular FormulaC9H12N4O4S
Molecular Weight272.29 g/mol
Exact Mass272.06
IUPAC Nameethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate
SMILESCCOC(=O)CSc1nc(NC)ncc1[N+](=O)[O-]
InChIInChI=1S/C9H12N4O4S/c1-3-17-7(14)5-18-8-6(13(15)16)4-11-9(10-2)12-8/h4H,3,5H2,1-2H3,(H,10,11,12)
InChIKeyVESMOWRTBVUBFR-UHFFFAOYSA-N
XLogP1.08
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.29
LogP ≤ 51.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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 2-[6-ethyl-2-(methylamino)thieno[2,3-d]pyrimidin-4-yl]sulfanylacetate
CID 103334493
N-methyl-5-nitro-4-pyrimidin-4-ylsulfanylpyrimidin-2-amine
CID 114044822
N-methyl-5-nitro-4-(1,3-thiazol-2-ylsulfanyl)pyrimidin-2-amine
CID 114044807
4-(2-ethoxy-2-oxoethyl)sulfanyl-3-nitrobenzoate
CID 3490941
tert-butyl 2-[5-fluoro-2-(methylamino)pyrimidin-4-yl]sulfanylacetate
CID 116688351
ethyl 2-[[5-methyl-2-(methylamino)pyrimidin-4-yl]amino]acetate
CID 80789523
ethyl 4-[(5-nitropyrimidin-2-yl)amino]butanoate
CID 64578558
tert-butyl 2-[[6-(ethylamino)-3-nitro-2-pyridinyl]sulfanyl]acetate
CID 116688261
ethyl 3-[(2-chloro-5-nitropyrimidin-4-yl)amino]propanoate
CID 114043263
5-nitro-2-N-pentan-3-ylpyrimidine-2,4-diamine
CID 47277206
ethyl 2-(2-chloro-3-fluoro-6-nitrophenyl)sulfanylacetate
CID 54064790
3-methyl-3-[[2-(methylamino)-5-nitropyrimidin-4-yl]amino]butan-1-ol
CID 114045405

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate?
The IUPAC name of ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate (CID 114044801) is ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate?
The canonical SMILES for ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate is CCOC(=O)CSc1nc(NC)ncc1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate?
The InChIKey is VESMOWRTBVUBFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4S/c1-3-17-7(14)5-18-8-6(13(15)16)4-11-9(10-2)12-8/h4H,3,5H2,1-2H3,(H,10,11,12).
What are the key properties of ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate?
ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate has a molecular weight of 272.29 g/mol, XLogP of 1.08, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-(methylamino)-5-nitropyrimidin-4-yl]sulfanylacetate is sourced from PubChem (CID 114044801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).