3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium

C15H28N7O2+ — CID 7523489

IUPAC3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
SMILESCC1CCN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H27N7O2/c1-11-5-9-21(10-6-11)14-12(22(23)24)13(16)18-15(19-14)17-7-4-8-20(2)3/h11H,4-10H2,1-3H3,(H3,16,17,18,19)/p+1
InChIKeySIXAAKXXKVHPRC-UHFFFAOYSA-O
MW338.44 g/mol
LogP0.15
Rot. Bonds7

About 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium

3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium (PubChem CID 7523489) has the molecular formula C15H28N7O2+ and a molecular weight of 338.44 g/mol. Its IUPAC name is 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium.

Molecular Properties

Compound Name3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
PubChem CID7523489
Molecular FormulaC15H28N7O2+
Molecular Weight338.44 g/mol
Exact Mass338.23
IUPAC Name3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium
SMILESCC1CCN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])CC1
InChIInChI=1S/C15H27N7O2/c1-11-5-9-21(10-6-11)14-12(22(23)24)13(16)18-15(19-14)17-7-4-8-20(2)3/h11H,4-10H2,1-3H3,(H3,16,17,18,19)/p+1
InChIKeySIXAAKXXKVHPRC-UHFFFAOYSA-O
XLogP0.15
TPSA114.65 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.44
LogP ≤ 50.15
H-Bond Donors ≤ 53
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

3-[(4-amino-5-nitro-6-piperidin-1-ylpyrimidin-2-yl)amino]propyl-diethylazanium
CID 7529349
2-N-[(2R)-butan-2-yl]-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 40540040
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
2-N-[3-(dimethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3426410
2-chloro-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 4033138
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
6-(3,5-dimethylpiperidin-1-yl)-2-N-(3-methylbutyl)-5-nitropyrimidine-2,4-diamine
CID 4921998
2-N-[3-(diethylamino)propyl]-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
CID 3839064
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7529095
2-N-[3-(diethylamino)propyl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 4285629
2-N,2-N-diethyl-6-(4-methylpiperidin-1-yl)-5-nitropyrimidine-2,4-diamine
CID 3825560

Frequently Asked Questions

What is the IUPAC name of 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
The IUPAC name of 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium (CID 7523489) is 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium.
What is the SMILES notation for 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
The canonical SMILES for 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium is CC1CCN(c2nc(NCCC[NH+](C)C)nc(N)c2[N+](=O)[O-])CC1.
What is the InChIKey of 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
The InChIKey is SIXAAKXXKVHPRC-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H27N7O2/c1-11-5-9-21(10-6-11)14-12(22(23)24)13(16)18-15(19-14)17-7-4-8-20(2)3/h11H,4-10H2,1-3H3,(H3,16,17,18,19)/p+1.
What are the key properties of 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium?
3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium has a molecular weight of 338.44 g/mol, XLogP of 0.15, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-amino-6-(4-methylpiperidin-1-yl)-5-nitropyrimidin-2-yl]amino]propyl-dimethylazanium is sourced from PubChem (CID 7523489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).