4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine

C18H24N6O2 — CID 7519661

IUPAC4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
SMILESC[C@@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)C1
InChIInChI=1S/C18H24N6O2/c1-12-8-13(2)11-23(10-12)18-21-16(19)15(24(25)26)17(22-18)20-9-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H3,19,20,21,22)/t12-,13+
InChIKeyIMHZYXGLVKAJAG-BETUJISGSA-N
MW356.43 g/mol
LogP3.06
Rot. Bonds5

About 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine

4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine (PubChem CID 7519661) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine.

Molecular Properties

Compound Name4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
PubChem CID7519661
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
SMILESC[C@@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)C1
InChIInChI=1S/C18H24N6O2/c1-12-8-13(2)11-23(10-12)18-21-16(19)15(24(25)26)17(22-18)20-9-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H3,19,20,21,22)/t12-,13+
InChIKeyIMHZYXGLVKAJAG-BETUJISGSA-N
XLogP3.06
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.43
LogP ≤ 53.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-N-benzyl-2-(4-benzylpiperazin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3918180
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(3-methylphenyl)-5-nitropyrimidine-4,6-diamine
CID 7480535
2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-4-N-(4-ethoxyphenyl)-5-nitropyrimidine-4,6-diamine
CID 7463225
4-N-(3,4-dimethylphenyl)-2-(3,5-dimethylpiperidin-1-yl)-5-nitropyrimidine-4,6-diamine
CID 3999303
2-[(3S,5R)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2R)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 124762641
2-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-5-nitro-4-N-[[(2S)-oxolan-2-yl]methyl]pyrimidine-4,6-diamine
CID 40504136
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7538219
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
N-benzyl-6-methyl-2-morpholin-4-yl-5-nitropyrimidin-4-amine
CID 2913057
2-[[6-amino-2-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-yl]amino]ethanol
CID 7530370
2-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-6-(4-methylpiperazin-1-yl)-5-nitropyrimidin-4-amine
CID 40504586
2-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-6-[(3R,5R)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 98275444

Frequently Asked Questions

What is the IUPAC name of 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
The IUPAC name of 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine (CID 7519661) is 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine.
What is the SMILES notation for 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
The canonical SMILES for 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine is C[C@@H]1C[C@H](C)CN(c2nc(N)c([N+](=O)[O-])c(NCc3ccccc3)n2)C1.
What is the InChIKey of 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
The InChIKey is IMHZYXGLVKAJAG-BETUJISGSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-12-8-13(2)11-23(10-12)18-21-16(19)15(24(25)26)17(22-18)20-9-14-6-4-3-5-7-14/h3-7,12-13H,8-11H2,1-2H3,(H3,19,20,21,22)/t12-,13+.
What are the key properties of 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine?
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine has a molecular weight of 356.43 g/mol, XLogP of 3.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine is sourced from PubChem (CID 7519661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).