2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

C16H30N8O2 — CID 4285629

IUPAC2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H30N8O2/c1-4-22(5-2)8-6-7-18-16-19-14(17)13(24(25)26)15(20-16)23-11-9-21(3)10-12-23/h4-12H2,1-3H3,(H3,17,18,19,20)
InChIKeyRQQMHVLTYUYZGL-UHFFFAOYSA-N
MW366.47 g/mol
LogP0.86
Rot. Bonds9

About 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine

2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (PubChem CID 4285629) has the molecular formula C16H30N8O2 and a molecular weight of 366.47 g/mol. Its IUPAC name is 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
PubChem CID4285629
Molecular FormulaC16H30N8O2
Molecular Weight366.47 g/mol
Exact Mass366.25
IUPAC Name2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1
InChIInChI=1S/C16H30N8O2/c1-4-22(5-2)8-6-7-18-16-19-14(17)13(24(25)26)15(20-16)23-11-9-21(3)10-12-23/h4-12H2,1-3H3,(H3,17,18,19,20)
InChIKeyRQQMHVLTYUYZGL-UHFFFAOYSA-N
XLogP0.86
TPSA116.69 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.47
LogP ≤ 50.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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'}

Analyze 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3839064
2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7530383
2-N-[3-(diethylamino)propyl]-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3564143
2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
6-(4-methylpiperazin-1-yl)-2-N-(2-methylpropyl)-5-nitropyrimidine-2,4-diamine
CID 3804247
3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
CID 7529349
2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
CID 7179614
2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3521136
6-(4-methylpiperazin-1-yl)-5-nitro-2-N-(oxolan-2-ylmethyl)pyrimidine-2,4-diamine
CID 3302784
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
CID 7523489
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine (CID 4285629) is 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCN(C)CC2)n1.
What is the InChIKey of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
The InChIKey is RQQMHVLTYUYZGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N8O2/c1-4-22(5-2)8-6-7-18-16-19-14(17)13(24(25)26)15(20-16)23-11-9-21(3)10-12-23/h4-12H2,1-3H3,(H3,17,18,19,20).
What are the key properties of 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine?
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine has a molecular weight of 366.47 g/mol, XLogP of 0.86, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 4285629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).