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

C10H9N5O4S — CID 66372600

IUPAC2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H9N5O4S/c1-5(8-14-7(4-20-8)9(16)17)13-10-11-2-6(3-12-10)15(18)19/h2-5H,1H3,(H,16,17)(H,11,12,13)
InChIKeyHAUBYEUNADYNIU-UHFFFAOYSA-N
MW295.28 g/mol
LogP1.71
Rot. Bonds5

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

2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (PubChem CID 66372600) has the molecular formula C10H9N5O4S and a molecular weight of 295.28 g/mol. Its IUPAC name is 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.

Molecular Properties

Compound Name2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
PubChem CID66372600
Molecular FormulaC10H9N5O4S
Molecular Weight295.28 g/mol
Exact Mass295.04
IUPAC Name2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid
SMILESCC(Nc1ncc([N+](=O)[O-])cn1)c1nc(C(=O)O)cs1
InChIInChI=1S/C10H9N5O4S/c1-5(8-14-7(4-20-8)9(16)17)13-10-11-2-6(3-12-10)15(18)19/h2-5H,1H3,(H,16,17)(H,11,12,13)
InChIKeyHAUBYEUNADYNIU-UHFFFAOYSA-N
XLogP1.71
TPSA131.14 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.28
LogP ≤ 51.71
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 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The IUPAC name of 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid (CID 66372600) is 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid.
What is the SMILES notation for 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The canonical SMILES for 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is CC(Nc1ncc([N+](=O)[O-])cn1)c1nc(C(=O)O)cs1.
What is the InChIKey of 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
The InChIKey is HAUBYEUNADYNIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9N5O4S/c1-5(8-14-7(4-20-8)9(16)17)13-10-11-2-6(3-12-10)15(18)19/h2-5H,1H3,(H,16,17)(H,11,12,13).
What are the key properties of 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid?
2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid has a molecular weight of 295.28 g/mol, XLogP of 1.71, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(5-nitropyrimidin-2-yl)amino]ethyl]-1,3-thiazole-4-carboxylic acid is sourced from PubChem (CID 66372600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).