2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

C14H25N7O2 — CID 3426410

IUPAC2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C14H25N7O2/c1-19(2)8-6-7-16-14-17-12(15)11(21(22)23)13(18-14)20-9-4-3-5-10-20/h3-10H2,1-2H3,(H3,15,16,17,18)
InChIKeyOAAZSSAIADDEBH-UHFFFAOYSA-N
MW323.40 g/mol
LogP1.32
Rot. Bonds7

About 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3426410) has the molecular formula C14H25N7O2 and a molecular weight of 323.40 g/mol. Its IUPAC name is 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID3426410
Molecular FormulaC14H25N7O2
Molecular Weight323.40 g/mol
Exact Mass323.21
IUPAC Name2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C14H25N7O2/c1-19(2)8-6-7-16-14-17-12(15)11(21(22)23)13(18-14)20-9-4-3-5-10-20/h3-10H2,1-2H3,(H3,15,16,17,18)
InChIKeyOAAZSSAIADDEBH-UHFFFAOYSA-N
XLogP1.32
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3839064
3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
CID 7529349
2-N-(3-morpholin-4-ylpropyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3521136
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4285629
2-N-[3-(diethylamino)propyl]-6-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3564143
2-N-[3-(diethylamino)propyl]-6-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7530383
2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 51699933
2-[[4-amino-6-(4-ethylpiperazin-4-ium-1-yl)-5-nitropyrimidin-2-yl]amino]ethanol
CID 7179614
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-(azepan-1-yl)-2-N-(4-methylphenyl)-5-nitropyrimidine-2,4-diamine
CID 3878691
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 4301721

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 3426410) is 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is CN(C)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1.
What is the InChIKey of 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is OAAZSSAIADDEBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N7O2/c1-19(2)8-6-7-16-14-17-12(15)11(21(22)23)13(18-14)20-9-4-3-5-10-20/h3-10H2,1-2H3,(H3,15,16,17,18).
What are the key properties of 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 323.40 g/mol, XLogP of 1.32, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3426410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).