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

C16H29N7O2 — CID 3839064

IUPAC2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C16H29N7O2/c1-3-21(4-2)10-8-9-18-16-19-14(17)13(23(24)25)15(20-16)22-11-6-5-7-12-22/h3-12H2,1-2H3,(H3,17,18,19,20)
InChIKeyYVDUJTREQZIKSK-UHFFFAOYSA-N
MW351.46 g/mol
LogP2.10
Rot. Bonds9

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

2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 3839064) has the molecular formula C16H29N7O2 and a molecular weight of 351.46 g/mol. Its IUPAC name is 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID3839064
Molecular FormulaC16H29N7O2
Molecular Weight351.46 g/mol
Exact Mass351.24
IUPAC Name2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1
InChIInChI=1S/C16H29N7O2/c1-3-21(4-2)10-8-9-18-16-19-14(17)13(23(24)25)15(20-16)22-11-6-5-7-12-22/h3-12H2,1-2H3,(H3,17,18,19,20)
InChIKeyYVDUJTREQZIKSK-UHFFFAOYSA-N
XLogP2.10
TPSA113.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.46
LogP ≤ 52.10
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]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4285629
2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
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
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-[[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
2-N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 51699933

Frequently Asked Questions

What is the IUPAC name of 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 3839064) is 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is CCN(CC)CCCNc1nc(N)c([N+](=O)[O-])c(N2CCCCC2)n1.
What is the InChIKey of 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is YVDUJTREQZIKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N7O2/c1-3-21(4-2)10-8-9-18-16-19-14(17)13(23(24)25)15(20-16)22-11-6-5-7-12-22/h3-12H2,1-2H3,(H3,17,18,19,20).
What are the key properties of 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 351.46 g/mol, XLogP of 2.10, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 3839064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).