6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine

C17H22N6O2 — CID 4921073

IUPAC6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESCC1CC(C)CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N6O2/c1-11-8-12(2)10-22(9-11)16-14(23(24)25)15(18)20-17(21-16)19-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyKKZVMAIMPQQHBR-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.19
Rot. Bonds4

About 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine

6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine (PubChem CID 4921073) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
PubChem CID4921073
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine
SMILESCC1CC(C)CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])C1
InChIInChI=1S/C17H22N6O2/c1-11-8-12(2)10-22(9-11)16-14(23(24)25)15(18)20-17(21-16)19-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H3,18,19,20,21)
InChIKeyKKZVMAIMPQQHBR-UHFFFAOYSA-N
XLogP3.19
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.19
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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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The IUPAC name of 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine (CID 4921073) is 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine is CC1CC(C)CN(c2nc(Nc3ccccc3)nc(N)c2[N+](=O)[O-])C1.
What is the InChIKey of 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
The InChIKey is KKZVMAIMPQQHBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-8-12(2)10-22(9-11)16-14(23(24)25)15(18)20-17(21-16)19-13-6-4-3-5-7-13/h3-7,11-12H,8-10H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine?
6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine has a molecular weight of 342.40 g/mol, XLogP of 3.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-dimethylpiperidin-1-yl)-5-nitro-2-N-phenylpyrimidine-2,4-diamine is sourced from PubChem (CID 4921073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).