2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole

C8H5ClN4O2S — CID 79820531

IUPAC2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1c(Cl)ncnc1Cc1nccs1
InChIInChI=1S/C8H5ClN4O2S/c9-8-7(13(14)15)5(11-4-12-8)3-6-10-1-2-16-6/h1-2,4H,3H2
InChIKeyBBKZKLFRKJNNNA-UHFFFAOYSA-N
MW256.67 g/mol
LogP2.09
Rot. Bonds3

About 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole

2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole (PubChem CID 79820531) has the molecular formula C8H5ClN4O2S and a molecular weight of 256.67 g/mol. Its IUPAC name is 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole.

Molecular Properties

Compound Name2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole
PubChem CID79820531
Molecular FormulaC8H5ClN4O2S
Molecular Weight256.67 g/mol
Exact Mass255.98
IUPAC Name2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole
SMILESO=[N+]([O-])c1c(Cl)ncnc1Cc1nccs1
InChIInChI=1S/C8H5ClN4O2S/c9-8-7(13(14)15)5(11-4-12-8)3-6-10-1-2-16-6/h1-2,4H,3H2
InChIKeyBBKZKLFRKJNNNA-UHFFFAOYSA-N
XLogP2.09
TPSA81.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.67
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole?
The IUPAC name of 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole (CID 79820531) is 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole.
What is the SMILES notation for 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole?
The canonical SMILES for 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole is O=[N+]([O-])c1c(Cl)ncnc1Cc1nccs1.
What is the InChIKey of 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole?
The InChIKey is BBKZKLFRKJNNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN4O2S/c9-8-7(13(14)15)5(11-4-12-8)3-6-10-1-2-16-6/h1-2,4H,3H2.
What are the key properties of 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole?
2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole has a molecular weight of 256.67 g/mol, XLogP of 2.09, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-chloro-5-nitropyrimidin-4-yl)methyl]-1,3-thiazole is sourced from PubChem (CID 79820531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).