ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate

C11H17N5O4 — CID 80788998

IUPACethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
SMILESCCCNc1ncnc(NCC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O4/c1-3-5-12-10-9(16(18)19)11(15-7-14-10)13-6-8(17)20-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyKQFVTDZTASZHHR-UHFFFAOYSA-N
MW283.29 g/mol
LogP1.18
Rot. Bonds8

About ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate

ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate (PubChem CID 80788998) has the molecular formula C11H17N5O4 and a molecular weight of 283.29 g/mol. Its IUPAC name is ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate.

Molecular Properties

Compound Nameethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
PubChem CID80788998
Molecular FormulaC11H17N5O4
Molecular Weight283.29 g/mol
Exact Mass283.13
IUPAC Nameethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate
SMILESCCCNc1ncnc(NCC(=O)OCC)c1[N+](=O)[O-]
InChIInChI=1S/C11H17N5O4/c1-3-5-12-10-9(16(18)19)11(15-7-14-10)13-6-8(17)20-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14,15)
InChIKeyKQFVTDZTASZHHR-UHFFFAOYSA-N
XLogP1.18
TPSA119.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.29
LogP ≤ 51.18
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 3-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]propanoate
CID 80796696
ethyl 2-[(6-hydrazinyl-5-nitropyrimidin-4-yl)amino]acetate
CID 80899244
4-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]butanamide
CID 80791731
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
N-cyclopropyl-2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetamide
CID 80775447
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
2-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]-N-propylacetamide
CID 112726544
4-N-(2-methylsulfanylethyl)-5-nitro-6-N-propylpyrimidine-4,6-diamine
CID 80839763
methyl 3-[[6-(methylamino)-5-nitropyrimidin-4-yl]amino]propanoate
CID 113221966
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 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate?
The IUPAC name of ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate (CID 80788998) is ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate.
What is the SMILES notation for ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate?
The canonical SMILES for ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate is CCCNc1ncnc(NCC(=O)OCC)c1[N+](=O)[O-].
What is the InChIKey of ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate?
The InChIKey is KQFVTDZTASZHHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17N5O4/c1-3-5-12-10-9(16(18)19)11(15-7-14-10)13-6-8(17)20-4-2/h7H,3-6H2,1-2H3,(H2,12,13,14,15).
What are the key properties of ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate?
ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate has a molecular weight of 283.29 g/mol, XLogP of 1.18, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-nitro-6-(propylamino)pyrimidin-4-yl]amino]acetate is sourced from PubChem (CID 80788998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).