6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

C11H9N7O3S — CID 23478973

IUPAC6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])no1
InChIInChI=1S/C11H9N7O3S/c1-6-4-7(17-21-6)15-9-8(18(19)20)10(14-5-13-9)16-11-12-2-3-22-11/h2-5H,1H3,(H2,12,13,14,15,16,17)
InChIKeyIUYSWWQCWLVZME-UHFFFAOYSA-N
MW319.31 g/mol
LogP2.62
Rot. Bonds5

About 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine

6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (PubChem CID 23478973) has the molecular formula C11H9N7O3S and a molecular weight of 319.31 g/mol. Its IUPAC name is 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.

Molecular Properties

Compound Name6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
PubChem CID23478973
Molecular FormulaC11H9N7O3S
Molecular Weight319.31 g/mol
Exact Mass319.05
IUPAC Name6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])no1
InChIInChI=1S/C11H9N7O3S/c1-6-4-7(17-21-6)15-9-8(18(19)20)10(14-5-13-9)16-11-12-2-3-22-11/h2-5H,1H3,(H2,12,13,14,15,16,17)
InChIKeyIUYSWWQCWLVZME-UHFFFAOYSA-N
XLogP2.62
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.31
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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

6-N-(2,4-dimethylphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23495422
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-6-N-pyridin-4-ylpyrimidine-4,6-diamine
CID 23478869
N-(6-hydrazinyl-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531681
N-(6-ethoxy-5-nitropyrimidin-4-yl)-1,3-thiazol-2-amine
CID 22531713
6-N-(3,5-dichlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 23483559
4-N-(4-methylpiperazin-1-yl)-5-nitro-6-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22526349
6-N-(4-methoxyphenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531668
6-N-(3-chloro-4-methylphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478884
6-N-benzyl-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478898
5-methyl-N-[6-(4-methylphenoxy)-5-nitropyrimidin-4-yl]-1,2-oxazol-3-amine
CID 23479036
6-N-(3-chlorophenyl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine
CID 22531660
6-N-(3-methoxyphenyl)-4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
CID 23478871

Frequently Asked Questions

What is the IUPAC name of 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The IUPAC name of 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine (CID 23478973) is 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine.
What is the SMILES notation for 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The canonical SMILES for 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is Cc1cc(Nc2ncnc(Nc3nccs3)c2[N+](=O)[O-])no1.
What is the InChIKey of 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
The InChIKey is IUYSWWQCWLVZME-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N7O3S/c1-6-4-7(17-21-6)15-9-8(18(19)20)10(14-5-13-9)16-11-12-2-3-22-11/h2-5H,1H3,(H2,12,13,14,15,16,17).
What are the key properties of 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine?
6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine has a molecular weight of 319.31 g/mol, XLogP of 2.62, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-(5-methyl-1,2-oxazol-3-yl)-5-nitro-4-N-(1,3-thiazol-2-yl)pyrimidine-4,6-diamine is sourced from PubChem (CID 23478973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).