4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine

C18H18N6O2 — CID 3839729

IUPAC4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C18H18N6O2/c1-23(14-10-6-3-7-11-14)18-21-16(19)15(24(25)26)17(22-18)20-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H3,19,20,21,22)
InChIKeySZOCLZQRHVCKLE-UHFFFAOYSA-N
MW350.38 g/mol
LogP3.35
Rot. Bonds6

About 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine

4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 3839729) has the molecular formula C18H18N6O2 and a molecular weight of 350.38 g/mol. Its IUPAC name is 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID3839729
Molecular FormulaC18H18N6O2
Molecular Weight350.38 g/mol
Exact Mass350.15
IUPAC Name4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1
InChIInChI=1S/C18H18N6O2/c1-23(14-10-6-3-7-11-14)18-21-16(19)15(24(25)26)17(22-18)20-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H3,19,20,21,22)
InChIKeySZOCLZQRHVCKLE-UHFFFAOYSA-N
XLogP3.35
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.38
LogP ≤ 53.35
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 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine (CID 3839729) is 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(NCc2ccccc2)n1.
What is the InChIKey of 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is SZOCLZQRHVCKLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N6O2/c1-23(14-10-6-3-7-11-14)18-21-16(19)15(24(25)26)17(22-18)20-12-13-8-4-2-5-9-13/h2-11H,12H2,1H3,(H3,19,20,21,22).
What are the key properties of 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine?
4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 350.38 g/mol, XLogP of 3.35, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-benzyl-2-N-methyl-5-nitro-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3839729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).