5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine

C16H12N8O6 — CID 2830441

IUPAC5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N8O6/c17-14-13(24(29)30)15(18-9-1-5-11(6-2-9)22(25)26)21-16(20-14)19-10-3-7-12(8-4-10)23(27)28/h1-8H,(H4,17,18,19,20,21)
InChIKeyXROZFECVURUPJB-UHFFFAOYSA-N
MW412.32 g/mol
LogP3.27
Rot. Bonds7

About 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine

5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine (PubChem CID 2830441) has the molecular formula C16H12N8O6 and a molecular weight of 412.32 g/mol. Its IUPAC name is 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine
PubChem CID2830441
Molecular FormulaC16H12N8O6
Molecular Weight412.32 g/mol
Exact Mass412.09
IUPAC Name5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine
SMILESNc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-]
InChIInChI=1S/C16H12N8O6/c17-14-13(24(29)30)15(18-9-1-5-11(6-2-9)22(25)26)21-16(20-14)19-10-3-7-12(8-4-10)23(27)28/h1-8H,(H4,17,18,19,20,21)
InChIKeyXROZFECVURUPJB-UHFFFAOYSA-N
XLogP3.27
TPSA205.28 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500412.32
LogP ≤ 53.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine?
The IUPAC name of 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine (CID 2830441) is 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine?
The canonical SMILES for 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine is Nc1nc(Nc2ccc([N+](=O)[O-])cc2)nc(Nc2ccc([N+](=O)[O-])cc2)c1[N+](=O)[O-].
What is the InChIKey of 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine?
The InChIKey is XROZFECVURUPJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H12N8O6/c17-14-13(24(29)30)15(18-9-1-5-11(6-2-9)22(25)26)21-16(20-14)19-10-3-7-12(8-4-10)23(27)28/h1-8H,(H4,17,18,19,20,21).
What are the key properties of 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine?
5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine has a molecular weight of 412.32 g/mol, XLogP of 3.27, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-N,4-N-bis(4-nitrophenyl)pyrimidine-2,4,6-triamine is sourced from PubChem (CID 2830441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).