5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine

C11H15N7O3 — CID 106412327

IUPAC5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N7O3/c1-2-4-12-10-9(18(19)20)11(15-6-14-10)13-5-3-8-16-7-21-17-8/h6-7H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyUJTKFKJCXYUNDU-UHFFFAOYSA-N
MW293.29 g/mol
LogP1.24
Rot. Bonds8

About 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine

5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine (PubChem CID 106412327) has the molecular formula C11H15N7O3 and a molecular weight of 293.29 g/mol. Its IUPAC name is 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine.

Molecular Properties

Compound Name5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
PubChem CID106412327
Molecular FormulaC11H15N7O3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine
SMILESCCCNc1ncnc(NCCc2ncon2)c1[N+](=O)[O-]
InChIInChI=1S/C11H15N7O3/c1-2-4-12-10-9(18(19)20)11(15-6-14-10)13-5-3-8-16-7-21-17-8/h6-7H,2-5H2,1H3,(H2,12,13,14,15)
InChIKeyUJTKFKJCXYUNDU-UHFFFAOYSA-N
XLogP1.24
TPSA131.90 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 51.24
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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Related Compounds

3-nitro-2-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyridine-2,6-diamine
CID 106412297
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
3-methyl-4-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-1-propylpyrazol-5-amine
CID 106404584
5-nitro-6-propoxy-N-propylpyrimidin-4-amine
CID 80866918
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
1-N-methyl-2-nitro-3-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]benzene-1,3-diamine
CID 106412197
5-methyl-3-nitro-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]pyridin-2-amine
CID 106404269
6-[(2-methylpropan-2-yl)oxy]-5-nitro-N-propylpyrimidin-4-amine
CID 80861313
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
4-N-cyclopentyl-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 23487432

Frequently Asked Questions

What is the IUPAC name of 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine?
The IUPAC name of 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine (CID 106412327) is 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine.
What is the SMILES notation for 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine?
The canonical SMILES for 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine is CCCNc1ncnc(NCCc2ncon2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine?
The InChIKey is UJTKFKJCXYUNDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O3/c1-2-4-12-10-9(18(19)20)11(15-6-14-10)13-5-3-8-16-7-21-17-8/h6-7H,2-5H2,1H3,(H2,12,13,14,15).
What are the key properties of 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine?
5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine has a molecular weight of 293.29 g/mol, XLogP of 1.24, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-4-N-[2-(1,2,4-oxadiazol-3-yl)ethyl]-6-N-propylpyrimidine-4,6-diamine is sourced from PubChem (CID 106412327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).