2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine

C17H16N6O2 — CID 3432411

IUPAC2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1
InChIInChI=1S/C17H16N6O2/c1-22(13-10-6-3-7-11-13)17-20-15(18)14(23(24)25)16(21-17)19-12-8-4-2-5-9-12/h2-11H,1H3,(H3,18,19,20,21)
InChIKeyCTDHCCWHWNBUIE-UHFFFAOYSA-N
MW336.36 g/mol
LogP3.48
Rot. Bonds5

About 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine

2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine (PubChem CID 3432411) has the molecular formula C17H16N6O2 and a molecular weight of 336.36 g/mol. Its IUPAC name is 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine
PubChem CID3432411
Molecular FormulaC17H16N6O2
Molecular Weight336.36 g/mol
Exact Mass336.13
IUPAC Name2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine
SMILESCN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1
InChIInChI=1S/C17H16N6O2/c1-22(13-10-6-3-7-11-13)17-20-15(18)14(23(24)25)16(21-17)19-12-8-4-2-5-9-12/h2-11H,1H3,(H3,18,19,20,21)
InChIKeyCTDHCCWHWNBUIE-UHFFFAOYSA-N
XLogP3.48
TPSA110.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.36
LogP ≤ 53.48
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-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine?
The IUPAC name of 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine (CID 3432411) is 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine is CN(c1ccccc1)c1nc(N)c([N+](=O)[O-])c(Nc2ccccc2)n1.
What is the InChIKey of 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine?
The InChIKey is CTDHCCWHWNBUIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N6O2/c1-22(13-10-6-3-7-11-13)17-20-15(18)14(23(24)25)16(21-17)19-12-8-4-2-5-9-12/h2-11H,1H3,(H3,18,19,20,21).
What are the key properties of 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine?
2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine has a molecular weight of 336.36 g/mol, XLogP of 3.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-methyl-5-nitro-2-N,4-N-diphenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 3432411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).