2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide

C9H14N6O3 — CID 80808990

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N6O3/c1-3-14(4-6(16)11-2)9-7(15(17)18)8(10)12-5-13-9/h5H,3-4H2,1-2H3,(H,11,16)(H2,10,12,13)
InChIKeyAQKVQASIDWLIMB-UHFFFAOYSA-N
MW254.25 g/mol
LogP-0.46
Rot. Bonds5

About 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide

2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide (PubChem CID 80808990) has the molecular formula C9H14N6O3 and a molecular weight of 254.25 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
PubChem CID80808990
Molecular FormulaC9H14N6O3
Molecular Weight254.25 g/mol
Exact Mass254.11
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
SMILESCCN(CC(=O)NC)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H14N6O3/c1-3-14(4-6(16)11-2)9-7(15(17)18)8(10)12-5-13-9/h5H,3-4H2,1-2H3,(H,11,16)(H2,10,12,13)
InChIKeyAQKVQASIDWLIMB-UHFFFAOYSA-N
XLogP-0.46
TPSA127.28 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 5-0.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 80808538
4-N-ethyl-4-N-(furan-2-ylmethyl)-5-nitropyrimidine-4,6-diamine
CID 80795257
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80784628
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]ethanol
CID 51045406
2-[(6-amino-5-ethylpyrimidin-4-yl)-methylamino]-N-methylacetamide
CID 80780164
4-N,4-N-dibenzyl-5-nitropyrimidine-4,6-diamine
CID 23488261
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
2-[(6-aminopyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 80808495
2-[(6-amino-5-ethylpyrimidin-4-yl)-ethylamino]-N-ethylacetamide
CID 80805333
2-(3-chloro-N-ethyl-2-nitroanilino)-N-methylacetamide
CID 113459274
N-ethyl-6-hydrazinyl-5-nitro-N-propylpyrimidin-4-amine
CID 80943828

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide (CID 80808990) is 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide is CCN(CC(=O)NC)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide?
The InChIKey is AQKVQASIDWLIMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N6O3/c1-3-14(4-6(16)11-2)9-7(15(17)18)8(10)12-5-13-9/h5H,3-4H2,1-2H3,(H,11,16)(H2,10,12,13).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide?
2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide has a molecular weight of 254.25 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide is sourced from PubChem (CID 80808990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).