3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione

C11H13N5O4S — CID 79760656

IUPAC3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCCNc1ncc(Cn2c(=O)c([N+](=O)[O-])cn(C)c2=O)s1
InChIInChI=1S/C11H13N5O4S/c1-3-12-10-13-4-7(21-10)5-15-9(17)8(16(19)20)6-14(2)11(15)18/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeyXYQGHERLMCQHOQ-UHFFFAOYSA-N
MW311.32 g/mol
LogP0.39
Rot. Bonds5

About 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione

3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione (PubChem CID 79760656) has the molecular formula C11H13N5O4S and a molecular weight of 311.32 g/mol. Its IUPAC name is 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione.

Molecular Properties

Compound Name3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
PubChem CID79760656
Molecular FormulaC11H13N5O4S
Molecular Weight311.32 g/mol
Exact Mass311.07
IUPAC Name3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione
SMILESCCNc1ncc(Cn2c(=O)c([N+](=O)[O-])cn(C)c2=O)s1
InChIInChI=1S/C11H13N5O4S/c1-3-12-10-13-4-7(21-10)5-15-9(17)8(16(19)20)6-14(2)11(15)18/h4,6H,3,5H2,1-2H3,(H,12,13)
InChIKeyXYQGHERLMCQHOQ-UHFFFAOYSA-N
XLogP0.39
TPSA112.06 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.32
LogP ≤ 50.39
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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Frequently Asked Questions

What is the IUPAC name of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The IUPAC name of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione (CID 79760656) is 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione.
What is the SMILES notation for 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The canonical SMILES for 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione is CCNc1ncc(Cn2c(=O)c([N+](=O)[O-])cn(C)c2=O)s1.
What is the InChIKey of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
The InChIKey is XYQGHERLMCQHOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N5O4S/c1-3-12-10-13-4-7(21-10)5-15-9(17)8(16(19)20)6-14(2)11(15)18/h4,6H,3,5H2,1-2H3,(H,12,13).
What are the key properties of 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione?
3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione has a molecular weight of 311.32 g/mol, XLogP of 0.39, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(ethylamino)-1,3-thiazol-5-yl]methyl]-1-methyl-5-nitropyrimidine-2,4-dione is sourced from PubChem (CID 79760656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).