4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine

C9H16N6O2 — CID 2960753

IUPAC4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
SMILESCN(C)CCCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N6O2/c1-14(2)5-3-4-11-9-7(15(16)17)8(10)12-6-13-9/h6H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyIZODMZONMHSHLG-UHFFFAOYSA-N
MW240.27 g/mol
LogP0.33
Rot. Bonds6

About 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine

4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine (PubChem CID 2960753) has the molecular formula C9H16N6O2 and a molecular weight of 240.27 g/mol. Its IUPAC name is 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
PubChem CID2960753
Molecular FormulaC9H16N6O2
Molecular Weight240.27 g/mol
Exact Mass240.13
IUPAC Name4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine
SMILESCN(C)CCCNc1ncnc(N)c1[N+](=O)[O-]
InChIInChI=1S/C9H16N6O2/c1-14(2)5-3-4-11-9-7(15(16)17)8(10)12-6-13-9/h6H,3-5H2,1-2H3,(H3,10,11,12,13)
InChIKeyIZODMZONMHSHLG-UHFFFAOYSA-N
XLogP0.33
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.27
LogP ≤ 50.33
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[3-[(6-amino-5-nitropyrimidin-4-yl)amino]propyl]methanesulfonamide
CID 106332353
4-N-(2-methylsulfonylethyl)-5-nitropyrimidine-4,6-diamine
CID 80791793
4-N-[2-(dimethylamino)ethyl]-6-N-methyl-5-nitropyrimidine-4,6-diamine
CID 113221961
4-N-(2,2-dimethylpropyl)-5-nitropyrimidine-4,6-diamine
CID 80798432
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethanesulfonamide
CID 80787351
2-[(6-amino-5-nitropyrimidin-4-yl)amino]ethylurea
CID 83117408
1-[(6-amino-5-nitropyrimidin-4-yl)amino]-2-methylpropan-2-ol
CID 80840719
6-N-ethyl-4-N-[3-[methyl(propan-2-yl)amino]propyl]-5-nitropyrimidine-4,6-diamine
CID 106042282
ethyl 3-[(6-amino-5-nitropyrimidin-4-yl)amino]propanoate
CID 46705539
5-nitro-4-N,6-N-dipentylpyrimidine-4,6-diamine
CID 4072396
4-[(6-amino-5-nitropyrimidin-4-yl)amino]-N-cyclopropylbutanamide
CID 80849403
4-N-(2,2-difluoroethyl)-5-nitropyrimidine-4,6-diamine
CID 115409462

Frequently Asked Questions

What is the IUPAC name of 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine (CID 2960753) is 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine is CN(C)CCCNc1ncnc(N)c1[N+](=O)[O-].
What is the InChIKey of 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is IZODMZONMHSHLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N6O2/c1-14(2)5-3-4-11-9-7(15(16)17)8(10)12-6-13-9/h6H,3-5H2,1-2H3,(H3,10,11,12,13).
What are the key properties of 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine?
4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 240.27 g/mol, XLogP of 0.33, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[3-(dimethylamino)propyl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 2960753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).