4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine

C8H8N6O3 — CID 3376084

IUPAC4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(N)c2[N+](=O)[O-])no1
InChIInChI=1S/C8H8N6O3/c1-4-2-5(13-17-4)12-8-6(14(15)16)7(9)10-3-11-8/h2-3H,1H3,(H3,9,10,11,12,13)
InChIKeySFIFILSWVHPVMC-UHFFFAOYSA-N
MW236.19 g/mol
LogP1.01
Rot. Bonds3

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

4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine (PubChem CID 3376084) has the molecular formula C8H8N6O3 and a molecular weight of 236.19 g/mol. Its IUPAC name is 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
PubChem CID3376084
Molecular FormulaC8H8N6O3
Molecular Weight236.19 g/mol
Exact Mass236.07
IUPAC Name4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine
SMILESCc1cc(Nc2ncnc(N)c2[N+](=O)[O-])no1
InChIInChI=1S/C8H8N6O3/c1-4-2-5(13-17-4)12-8-6(14(15)16)7(9)10-3-11-8/h2-3H,1H3,(H3,9,10,11,12,13)
InChIKeySFIFILSWVHPVMC-UHFFFAOYSA-N
XLogP1.01
TPSA133.00 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.19
LogP ≤ 51.01
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine (CID 3376084) is 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine is Cc1cc(Nc2ncnc(N)c2[N+](=O)[O-])no1.
What is the InChIKey of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
The InChIKey is SFIFILSWVHPVMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8N6O3/c1-4-2-5(13-17-4)12-8-6(14(15)16)7(9)10-3-11-8/h2-3H,1H3,(H3,9,10,11,12,13).
What are the key properties of 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine?
4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine has a molecular weight of 236.19 g/mol, XLogP of 1.01, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(5-methyl-1,2-oxazol-3-yl)-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 3376084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).