4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine

C7H6N6O3S — CID 114044810

IUPAC4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine
SMILESCc1nnc(Sc2nc(N)ncc2[N+](=O)[O-])o1
InChIInChI=1S/C7H6N6O3S/c1-3-11-12-7(16-3)17-5-4(13(14)15)2-9-6(8)10-5/h2H,1H3,(H2,8,9,10)
InChIKeyVMYCSWHFTRCPTM-UHFFFAOYSA-N
MW254.23 g/mol
LogP0.81
Rot. Bonds3

About 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine

4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine (PubChem CID 114044810) has the molecular formula C7H6N6O3S and a molecular weight of 254.23 g/mol. Its IUPAC name is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine.

Molecular Properties

Compound Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine
PubChem CID114044810
Molecular FormulaC7H6N6O3S
Molecular Weight254.23 g/mol
Exact Mass254.02
IUPAC Name4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine
SMILESCc1nnc(Sc2nc(N)ncc2[N+](=O)[O-])o1
InChIInChI=1S/C7H6N6O3S/c1-3-11-12-7(16-3)17-5-4(13(14)15)2-9-6(8)10-5/h2H,1H3,(H2,8,9,10)
InChIKeyVMYCSWHFTRCPTM-UHFFFAOYSA-N
XLogP0.81
TPSA133.86 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.23
LogP ≤ 50.81
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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Related Compounds

[4-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-yl]hydrazine
CID 114045260
4-(1H-benzimidazol-2-ylsulfanyl)-5-nitropyrimidin-2-amine
CID 4526105
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]quinazolin-2-amine
CID 80891680
N'-hydroxy-4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrobenzenecarboximidamide
CID 76937843
1-[4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-nitrophenyl]ethanone
CID 60703450
4-methyl-5-nitro-6-(1,3-oxazol-2-ylsulfanyl)pyrimidin-2-amine
CID 114044840
5-methyl-4-[(4-methyl-1,3-oxazol-2-yl)sulfanyl]pyrimidin-2-amine
CID 106928532
4-N-[(4,5-dimethyl-1,3-oxazol-2-yl)methyl]-5-nitropyrimidine-2,4-diamine
CID 106378852
8-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]imidazo[1,2-a]pyrazin-6-amine
CID 80892733
N'-hydroxy-2-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitrobenzenecarboximidamide
CID 76937844
2-[5-methyl-6-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-3-pyridinyl]ethanamine
CID 80650627
2,4-bis(methylsulfanyl)-5-nitropyrimidine
CID 119098645

Frequently Asked Questions

What is the IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine?
The IUPAC name of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine (CID 114044810) is 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine.
What is the SMILES notation for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine?
The canonical SMILES for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine is Cc1nnc(Sc2nc(N)ncc2[N+](=O)[O-])o1.
What is the InChIKey of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine?
The InChIKey is VMYCSWHFTRCPTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N6O3S/c1-3-11-12-7(16-3)17-5-4(13(14)15)2-9-6(8)10-5/h2H,1H3,(H2,8,9,10).
What are the key properties of 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine?
4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine has a molecular weight of 254.23 g/mol, XLogP of 0.81, 3 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-methyl-1,3,4-oxadiazol-2-yl)sulfanyl]-5-nitropyrimidin-2-amine is sourced from PubChem (CID 114044810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).