4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine

C8H7N5O3S — CID 114044840

IUPAC4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
SMILESCc1nc(N)nc(Sc2ncco2)c1[N+](=O)[O-]
InChIInChI=1S/C8H7N5O3S/c1-4-5(13(14)15)6(12-7(9)11-4)17-8-10-2-3-16-8/h2-3H,1H3,(H2,9,11,12)
InChIKeyLLTVKVONRWNKNV-UHFFFAOYSA-N
MW253.24 g/mol
LogP1.41
Rot. Bonds3

About 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine

4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine (PubChem CID 114044840) has the molecular formula C8H7N5O3S and a molecular weight of 253.24 g/mol. Its IUPAC name is 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine.

Molecular Properties

Compound Name4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
PubChem CID114044840
Molecular FormulaC8H7N5O3S
Molecular Weight253.24 g/mol
Exact Mass253.03
IUPAC Name4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
SMILESCc1nc(N)nc(Sc2ncco2)c1[N+](=O)[O-]
InChIInChI=1S/C8H7N5O3S/c1-4-5(13(14)15)6(12-7(9)11-4)17-8-10-2-3-16-8/h2-3H,1H3,(H2,9,11,12)
InChIKeyLLTVKVONRWNKNV-UHFFFAOYSA-N
XLogP1.41
TPSA120.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
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

5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-2-carboxylic acid
CID 106921062
5-methyl-3-(1,3-oxazol-2-ylsulfanyl)-1,4-thiazin-2-one
CID 139684893
[6-methyl-2-(1,3-oxazol-2-ylsulfanyl)-3-pyridinyl]methanamine
CID 106923649
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine
CID 114044810
N'-hydroxy-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboximidamide
CID 106922582
N'-hydroxy-5-nitro-2-(1,3-oxazol-2-ylsulfanyl)pyridine-3-carboximidamide
CID 106922583
[4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-yl]hydrazine
CID 114045260
4-(4-bromothiophen-3-yl)-6-methyl-5-nitropyrimidin-2-amine
CID 114044604
N,5-dimethyl-4-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
CID 106928309
2-(3-fluoro-5-nitrophenyl)sulfanyl-1,3-oxazole
CID 106923378
2-(1,3-oxazol-2-ylsulfanyl)pyrimidin-4-amine
CID 106928161
methyl 4-nitro-3-(1,3-oxazol-2-ylsulfanyl)benzoate
CID 106898494

Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine?
The IUPAC name of 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine (CID 114044840) is 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine.
What is the SMILES notation for 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine?
The canonical SMILES for 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine is Cc1nc(N)nc(Sc2ncco2)c1[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine?
The InChIKey is LLTVKVONRWNKNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N5O3S/c1-4-5(13(14)15)6(12-7(9)11-4)17-8-10-2-3-16-8/h2-3H,1H3,(H2,9,11,12).
What are the key properties of 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine?
4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine has a molecular weight of 253.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine is sourced from PubChem (CID 114044840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).