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

C17H22N6O2 — CID 7538219

IUPAC2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@@H]1CCCN(c2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N6O2/c1-12-6-5-9-22(11-12)16-14(23(24)25)15(18)20-17(21-16)19-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H3,18,19,20,21)/t12-/m1/s1
InChIKeyVTIISJZTHMGJCU-GFCCVEGCSA-N
MW342.40 g/mol
LogP2.82
Rot. Bonds5

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

2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (PubChem CID 7538219) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
PubChem CID7538219
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
SMILESC[C@@H]1CCCN(c2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N6O2/c1-12-6-5-9-22(11-12)16-14(23(24)25)15(18)20-17(21-16)19-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H3,18,19,20,21)/t12-/m1/s1
InChIKeyVTIISJZTHMGJCU-GFCCVEGCSA-N
XLogP2.82
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 52.82
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

2-[[4-amino-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-2-yl]amino]acetic acid
CID 7179697
2-N-(2-methoxyethyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7529095
2-N-(3-methoxypropyl)-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine
CID 7522673
2-(4-benzylpiperazin-4-ium-1-yl)-6-[(3S)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7559973
6-(4-benzylpiperazin-1-yl)-2-(3-methylpiperidin-1-yl)-5-nitropyrimidin-4-amine
CID 3974713
2-N-benzyl-6-(4-benzylpiperazin-4-ium-1-yl)-5-nitropyrimidine-2,4-diamine
CID 7529917
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
CID 4921073
4-N-benzyl-2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-5-nitropyrimidine-4,6-diamine
CID 7519661
6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidin-4-amine
CID 7067023
2-N-benzyl-4-N-cyclohexyl-5-nitropyrimidine-2,4,6-triamine
CID 3764201
6-(4-benzylpiperazin-1-yl)-5-nitro-2-N-(2-phenylethyl)pyrimidine-2,4-diamine
CID 4921381
6-(4-benzylpiperazin-1-yl)-2-N-cyclohexyl-5-nitropyrimidine-2,4-diamine
CID 4302431

Frequently Asked Questions

What is the IUPAC name of 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine (CID 7538219) is 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is C[C@@H]1CCCN(c2nc(NCc3ccccc3)nc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is VTIISJZTHMGJCU-GFCCVEGCSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-12-6-5-9-22(11-12)16-14(23(24)25)15(18)20-17(21-16)19-10-13-7-3-2-4-8-13/h2-4,7-8,12H,5-6,9-11H2,1H3,(H3,18,19,20,21)/t12-/m1/s1.
What are the key properties of 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine?
2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 342.40 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-benzyl-6-[(3R)-3-methylpiperidin-1-yl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 7538219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).