ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate

C12H19N5O4 — CID 80796696

IUPACethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncnc(NCCC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O4/c1-3-6-13-11-10(17(19)20)12(16-8-15-11)14-7-5-9(18)21-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyUUWXGMGWZQPWLJ-UHFFFAOYSA-N
MW297.31 g/mol
LogP1.57
Rot. Bonds9

About ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate

ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate (PubChem CID 80796696) has the molecular formula C12H19N5O4 and a molecular weight of 297.31 g/mol. Its IUPAC name is ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
PubChem CID80796696
Molecular FormulaC12H19N5O4
Molecular Weight297.31 g/mol
Exact Mass297.14
IUPAC Nameethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
SMILESCCCNc1ncnc(NCCC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C12H19N5O4/c1-3-6-13-11-10(17(19)20)12(16-8-15-11)14-7-5-9(18)21-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16)
InChIKeyUUWXGMGWZQPWLJ-UHFFFAOYSA-N
XLogP1.57
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.31
LogP ≤ 51.57
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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Related Compounds

ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
CID 80788998
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
ethyl 3-[[5-methyl-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80816605
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
CID 80899244
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
ethyl 3-[[6-(ethylamino)-5-propylpyrimidin-4-yl]amino]propanoate
CID 80817030
4-N-[2-(2-methoxyethoxy)ethyl]-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80793151
5-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]pentan-1-ol
CID 107324058
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]benzoate
CID 23487418
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

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
The IUPAC name of ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate (CID 80796696) is ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate.
What is the SMILES notation for ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
The canonical SMILES for ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate is CCCNc1ncnc(NCCC(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
The InChIKey is UUWXGMGWZQPWLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O4/c1-3-6-13-11-10(17(19)20)12(16-8-15-11)14-7-5-9(18)21-4-2/h8H,3-7H2,1-2H3,(H2,13,14,15,16).
What are the key properties of ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate?
ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate has a molecular weight of 297.31 g/mol, XLogP of 1.57, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate is sourced from PubChem (CID 80796696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).