5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

C10H8N6O3S — CID 58712365

IUPAC5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O3S/c1-2-5-4-12-10(13-7(5)16(18)19)14-9-6(3-11)8(17)15-20-9/h4H,2H2,1H3,(H,15,17)(H,12,13,14)
InChIKeyXQYKTKLLYJTMLE-UHFFFAOYSA-N
MW292.28 g/mol
LogP1.31
Rot. Bonds4

About 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile

5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (PubChem CID 58712365) has the molecular formula C10H8N6O3S and a molecular weight of 292.28 g/mol. Its IUPAC name is 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.

Molecular Properties

Compound Name5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
PubChem CID58712365
Molecular FormulaC10H8N6O3S
Molecular Weight292.28 g/mol
Exact Mass292.04
IUPAC Name5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile
SMILESCCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1[N+](=O)[O-]
InChIInChI=1S/C10H8N6O3S/c1-2-5-4-12-10(13-7(5)16(18)19)14-9-6(3-11)8(17)15-20-9/h4H,2H2,1H3,(H,15,17)(H,12,13,14)
InChIKeyXQYKTKLLYJTMLE-UHFFFAOYSA-N
XLogP1.31
TPSA137.60 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.28
LogP ≤ 51.31
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The IUPAC name of 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile (CID 58712365) is 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile.
What is the SMILES notation for 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The canonical SMILES for 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is CCc1cnc(Nc2s[nH]c(=O)c2C#N)nc1[N+](=O)[O-].
What is the InChIKey of 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
The InChIKey is XQYKTKLLYJTMLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N6O3S/c1-2-5-4-12-10(13-7(5)16(18)19)14-9-6(3-11)8(17)15-20-9/h4H,2H2,1H3,(H,15,17)(H,12,13,14).
What are the key properties of 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile?
5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile has a molecular weight of 292.28 g/mol, XLogP of 1.31, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5-ethyl-4-nitropyrimidin-2-yl)amino]-3-oxo-1,2-thiazole-4-carbonitrile is sourced from PubChem (CID 58712365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).