2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

C17H22N6O2 — CID 4301721

IUPAC2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCCC3)n2)cc1C
InChIInChI=1S/C17H22N6O2/c1-11-6-7-13(10-12(11)2)19-17-20-15(18)14(23(24)25)16(21-17)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H3,18,19,20,21)
InChIKeyQNRUUIYXZDANQH-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.32
Rot. Bonds4

About 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine

2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (PubChem CID 4301721) has the molecular formula C17H22N6O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
PubChem CID4301721
Molecular FormulaC17H22N6O2
Molecular Weight342.40 g/mol
Exact Mass342.18
IUPAC Name2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine
SMILESCc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCCC3)n2)cc1C
InChIInChI=1S/C17H22N6O2/c1-11-6-7-13(10-12(11)2)19-17-20-15(18)14(23(24)25)16(21-17)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H3,18,19,20,21)
InChIKeyQNRUUIYXZDANQH-UHFFFAOYSA-N
XLogP3.32
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 ≤ 53.32
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 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine (CID 4301721) is 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is Cc1ccc(Nc2nc(N)c([N+](=O)[O-])c(N3CCCCC3)n2)cc1C.
What is the InChIKey of 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
The InChIKey is QNRUUIYXZDANQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N6O2/c1-11-6-7-13(10-12(11)2)19-17-20-15(18)14(23(24)25)16(21-17)22-8-4-3-5-9-22/h6-7,10H,3-5,8-9H2,1-2H3,(H3,18,19,20,21).
What are the key properties of 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine?
2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine has a molecular weight of 342.40 g/mol, XLogP of 3.32, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(3,4-dimethylphenyl)-5-nitro-6-piperidin-1-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 4301721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).