4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide

C11H18N6O3 — CID 80791731

IUPAC4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
SMILESCCCNc1ncnc(NCCCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c1-2-5-13-10-9(17(19)20)11(16-7-15-10)14-6-3-4-8(12)18/h7H,2-6H2,1H3,(H2,12,18)(H2,13,14,15,16)
InChIKeyOCTPNVCDFLTEIX-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.88
Rot. Bonds9

About 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide

4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide (PubChem CID 80791731) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide.

Molecular Properties

Compound Name4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
PubChem CID80791731
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
SMILESCCCNc1ncnc(NCCCC(N)=O)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c1-2-5-13-10-9(17(19)20)11(16-7-15-10)14-6-3-4-8(12)18/h7H,2-6H2,1H3,(H2,12,18)(H2,13,14,15,16)
InChIKeyOCTPNVCDFLTEIX-UHFFFAOYSA-N
XLogP0.88
TPSA136.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.88
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide with MolForge

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Related Compounds

5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-N-(3-methylsulfanylpropyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839278
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propane-1,3-diol
CID 80842461
6-(2-tert-butylhydrazinyl)-5-nitro-N-propylpyrimidin-4-amine
CID 23487405
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
6-N-butyl-4-N-(2-methoxyethyl)-5-nitropyrimidine-4,6-diamine
CID 23486771
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
N-butyl-6-(2-tert-butylhydrazinyl)-5-nitropyrimidin-4-amine
CID 23486807

Frequently Asked Questions

What is the IUPAC name of 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide?
The IUPAC name of 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide (CID 80791731) is 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide.
What is the SMILES notation for 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide?
The canonical SMILES for 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide is CCCNc1ncnc(NCCCC(N)=O)c1[N+](=O)[O-].
What is the InChIKey of 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide?
The InChIKey is OCTPNVCDFLTEIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c1-2-5-13-10-9(17(19)20)11(16-7-15-10)14-6-3-4-8(12)18/h7H,2-6H2,1H3,(H2,12,18)(H2,13,14,15,16).
What are the key properties of 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide?
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide has a molecular weight of 282.30 g/mol, XLogP of 0.88, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide is sourced from PubChem (CID 80791731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).