7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

C13H10N4O4S — CID 5028416

IUPAC7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(OCc2cc(=O)n3ccsc3n2)c([N+](=O)[O-])n1
InChIInChI=1S/C13H10N4O4S/c1-8-2-3-10(12(14-8)17(19)20)21-7-9-6-11(18)16-4-5-22-13(16)15-9/h2-6H,7H2,1H3
InChIKeyFMUJSZVMCWKFMQ-UHFFFAOYSA-N
MW318.31 g/mol
LogP1.95
Rot. Bonds4

About 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one

7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (PubChem CID 5028416) has the molecular formula C13H10N4O4S and a molecular weight of 318.31 g/mol. Its IUPAC name is 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.

Molecular Properties

Compound Name7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
PubChem CID5028416
Molecular FormulaC13H10N4O4S
Molecular Weight318.31 g/mol
Exact Mass318.04
IUPAC Name7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
SMILESCc1ccc(OCc2cc(=O)n3ccsc3n2)c([N+](=O)[O-])n1
InChIInChI=1S/C13H10N4O4S/c1-8-2-3-10(12(14-8)17(19)20)21-7-9-6-11(18)16-4-5-22-13(16)15-9/h2-6H,7H2,1H3
InChIKeyFMUJSZVMCWKFMQ-UHFFFAOYSA-N
XLogP1.95
TPSA99.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.31
LogP ≤ 51.95
H-Bond Donors ≤ 50
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

7-[(2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 2500347
7-[(4-methoxy-2-nitrophenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7473319
7-[(2-methylphenoxy)methyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one
CID 7817594
2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzonitrile
CID 2659540
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 3-methyl-4-nitrobenzoate
CID 2659443
methyl 2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]benzoate
CID 7764019
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 4-methylsulfanyl-3-nitrobenzoate
CID 7361738
4-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-2-phenyl-1,3-thiazole
CID 5006694
6-methyl-3-[(4-methylphenyl)methoxy]-2-nitropyridine
CID 2800220
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl 2-(2-methoxy-4-methylphenoxy)acetate
CID 3374878
N-[5-methyl-2-[(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methoxy]phenyl]-2-(3-methylphenoxy)acetamide
CID 53092280
1-[2-[(6-methyl-2-nitro-3-pyridinyl)oxy]acetyl]piperidin-4-one
CID 62098311

Frequently Asked Questions

What is the IUPAC name of 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The IUPAC name of 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one (CID 5028416) is 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one.
What is the SMILES notation for 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The canonical SMILES for 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is Cc1ccc(OCc2cc(=O)n3ccsc3n2)c([N+](=O)[O-])n1.
What is the InChIKey of 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
The InChIKey is FMUJSZVMCWKFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N4O4S/c1-8-2-3-10(12(14-8)17(19)20)21-7-9-6-11(18)16-4-5-22-13(16)15-9/h2-6H,7H2,1H3.
What are the key properties of 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one?
7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one has a molecular weight of 318.31 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(6-methyl-2-nitro-3-pyridinyl)oxymethyl]-[1,3]thiazolo[3,2-a]pyrimidin-5-one is sourced from PubChem (CID 5028416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).