6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine

C26H24N6O2 — CID 6259954

IUPAC6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCN(C)c1ccc(/C=C/c2nc(Nc3ccccc3)nc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C26H24N6O2/c1-31(2)22-16-13-19(14-17-22)15-18-23-24(32(33)34)25(27-20-9-5-3-6-10-20)30-26(29-23)28-21-11-7-4-8-12-21/h3-18H,1-2H3,(H2,27,28,29,30)/b18-15+
InChIKeyDMLOEBAFQCNNHL-OBGWFSINSA-N
MW452.52 g/mol
LogP6.11
Rot. Bonds8

About 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine

6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine (PubChem CID 6259954) has the molecular formula C26H24N6O2 and a molecular weight of 452.52 g/mol. Its IUPAC name is 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
PubChem CID6259954
Molecular FormulaC26H24N6O2
Molecular Weight452.52 g/mol
Exact Mass452.20
IUPAC Name6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine
SMILESCN(C)c1ccc(/C=C/c2nc(Nc3ccccc3)nc(Nc3ccccc3)c2[N+](=O)[O-])cc1
InChIInChI=1S/C26H24N6O2/c1-31(2)22-16-13-19(14-17-22)15-18-23-24(32(33)34)25(27-20-9-5-3-6-10-20)30-26(29-23)28-21-11-7-4-8-12-21/h3-18H,1-2H3,(H2,27,28,29,30)/b18-15+
InChIKeyDMLOEBAFQCNNHL-OBGWFSINSA-N
XLogP6.11
TPSA96.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.52
LogP ≤ 56.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The IUPAC name of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine (CID 6259954) is 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine.
What is the SMILES notation for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The canonical SMILES for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine is CN(C)c1ccc(/C=C/c2nc(Nc3ccccc3)nc(Nc3ccccc3)c2[N+](=O)[O-])cc1.
What is the InChIKey of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
The InChIKey is DMLOEBAFQCNNHL-OBGWFSINSA-N. The full InChI is InChI=1S/C26H24N6O2/c1-31(2)22-16-13-19(14-17-22)15-18-23-24(32(33)34)25(27-20-9-5-3-6-10-20)30-26(29-23)28-21-11-7-4-8-12-21/h3-18H,1-2H3,(H2,27,28,29,30)/b18-15+.
What are the key properties of 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine?
6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine has a molecular weight of 452.52 g/mol, XLogP of 6.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-5-nitro-2-N,4-N-diphenylpyrimidine-2,4-diamine is sourced from PubChem (CID 6259954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).