5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

C10H13N7O3 — CID 106411838

IUPAC5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc([N+](=O)[O-])c(NCc2ncon2)n1
InChIInChI=1S/C10H13N7O3/c1-2-3-11-10-13-4-7(17(18)19)9(15-10)12-5-8-14-6-20-16-8/h4,6H,2-3,5H2,1H3,(H2,11,12,13,15)
InChIKeyMKDSTYFDSLMDFZ-UHFFFAOYSA-N
MW279.26 g/mol
LogP1.20
Rot. Bonds7

About 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine

5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (PubChem CID 106411838) has the molecular formula C10H13N7O3 and a molecular weight of 279.26 g/mol. Its IUPAC name is 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
PubChem CID106411838
Molecular FormulaC10H13N7O3
Molecular Weight279.26 g/mol
Exact Mass279.11
IUPAC Name5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine
SMILESCCCNc1ncc([N+](=O)[O-])c(NCc2ncon2)n1
InChIInChI=1S/C10H13N7O3/c1-2-3-11-10-13-4-7(17(18)19)9(15-10)12-5-8-14-6-20-16-8/h4,6H,2-3,5H2,1H3,(H2,11,12,13,15)
InChIKeyMKDSTYFDSLMDFZ-UHFFFAOYSA-N
XLogP1.20
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.26
LogP ≤ 51.20
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The IUPAC name of 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine (CID 106411838) is 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine.
What is the SMILES notation for 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The canonical SMILES for 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is CCCNc1ncc([N+](=O)[O-])c(NCc2ncon2)n1.
What is the InChIKey of 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
The InChIKey is MKDSTYFDSLMDFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N7O3/c1-2-3-11-10-13-4-7(17(18)19)9(15-10)12-5-8-14-6-20-16-8/h4,6H,2-3,5H2,1H3,(H2,11,12,13,15).
What are the key properties of 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine?
5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine has a molecular weight of 279.26 g/mol, XLogP of 1.20, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-(1,2,4-oxadiazol-3-ylmethyl)-2-N-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 106411838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).