2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide

C11H18N6O3 — CID 80808538

IUPAC2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c1-4-16(5-2)8(18)6-15(3)11-9(17(19)20)10(12)13-7-14-11/h7H,4-6H2,1-3H3,(H2,12,13,14)
InChIKeyROAOHKGSIBCZMV-UHFFFAOYSA-N
MW282.30 g/mol
LogP0.27
Rot. Bonds6

About 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide

2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide (PubChem CID 80808538) has the molecular formula C11H18N6O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide.

Molecular Properties

Compound Name2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
PubChem CID80808538
Molecular FormulaC11H18N6O3
Molecular Weight282.30 g/mol
Exact Mass282.14
IUPAC Name2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
SMILESCCN(CC)C(=O)CN(C)c1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C11H18N6O3/c1-4-16(5-2)8(18)6-15(3)11-9(17(19)20)10(12)13-7-14-11/h7H,4-6H2,1-3H3,(H2,12,13,14)
InChIKeyROAOHKGSIBCZMV-UHFFFAOYSA-N
XLogP0.27
TPSA118.49 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 50.27
H-Bond Donors ≤ 51
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]ethanol
CID 51045406
1-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]propan-2-ol
CID 80826749
2-[(6-amino-5-nitropyrimidin-4-yl)-ethylamino]-N-methylacetamide
CID 80808990
4-N-methyl-5-nitro-4-N-(2,2,2-trifluoroethyl)pyrimidine-4,6-diamine
CID 80791146
4-N-(cyclopropylmethyl)-4-N-methyl-5-nitropyrimidine-4,6-diamine
CID 80797881
2-[(6-chloro-5-nitropyrimidin-4-yl)-methylamino]-N,N-dimethylacetamide
CID 62101026
4-N-[2-(dimethylamino)ethyl]-5-nitro-4-N-propylpyrimidine-4,6-diamine
CID 80815798
1-[[(6-amino-5-nitropyrimidin-4-yl)-methylamino]methyl]cyclopentan-1-ol
CID 114953991
4-N-butan-2-yl-4-N-ethyl-5-nitropyrimidine-4,6-diamine
CID 80784628
4-N-methyl-4-N-[(2-methylcyclopropyl)methyl]-5-nitropyrimidine-4,6-diamine
CID 80839205
2-[(5-bromo-3-nitro-2-pyridinyl)-methylamino]-N,N-diethylacetamide
CID 61455761
2-[(6-chloro-5-formylpyrimidin-4-yl)-methylamino]-N,N-diethylacetamide
CID 66334990

Frequently Asked Questions

What is the IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide?
The IUPAC name of 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide (CID 80808538) is 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide.
What is the SMILES notation for 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide?
The canonical SMILES for 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide is CCN(CC)C(=O)CN(C)c1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide?
The InChIKey is ROAOHKGSIBCZMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H18N6O3/c1-4-16(5-2)8(18)6-15(3)11-9(17(19)20)10(12)13-7-14-11/h7H,4-6H2,1-3H3,(H2,12,13,14).
What are the key properties of 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide?
2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide has a molecular weight of 282.30 g/mol, XLogP of 0.27, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-amino-5-nitropyrimidin-4-yl)-methylamino]-N,N-diethylacetamide is sourced from PubChem (CID 80808538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).