5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine

C35H35N7O4S2 — CID 139976267

IUPAC5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCC(=NNc1nc(Nc2ccccc2)nc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)c1Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H35N7O4S2/c1-24(27-15-19-30(20-16-27)47(3,43)44)39-41-33-32(23-26-11-7-5-8-12-26)34(38-35(37-33)36-29-13-9-6-10-14-29)42-40-25(2)28-17-21-31(22-18-28)48(4,45)46/h5-22H,23H2,1-4H3,(H3,36,37,38,41,42)
InChIKeyKWFAMBYQJMEXHK-UHFFFAOYSA-N
MW681.84 g/mol
LogP6.29
Rot. Bonds12

About 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine

5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine (PubChem CID 139976267) has the molecular formula C35H35N7O4S2 and a molecular weight of 681.84 g/mol. Its IUPAC name is 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine.

Molecular Properties

Compound Name5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
PubChem CID139976267
Molecular FormulaC35H35N7O4S2
Molecular Weight681.84 g/mol
Exact Mass681.22
IUPAC Name5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine
SMILESCC(=NNc1nc(Nc2ccccc2)nc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)c1Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C35H35N7O4S2/c1-24(27-15-19-30(20-16-27)47(3,43)44)39-41-33-32(23-26-11-7-5-8-12-26)34(38-35(37-33)36-29-13-9-6-10-14-29)42-40-25(2)28-17-21-31(22-18-28)48(4,45)46/h5-22H,23H2,1-4H3,(H3,36,37,38,41,42)
InChIKeyKWFAMBYQJMEXHK-UHFFFAOYSA-N
XLogP6.29
TPSA154.87 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500681.84
LogP ≤ 56.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The IUPAC name of 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine (CID 139976267) is 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine.
What is the SMILES notation for 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The canonical SMILES for 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine is CC(=NNc1nc(Nc2ccccc2)nc(NN=C(C)c2ccc(S(C)(=O)=O)cc2)c1Cc1ccccc1)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
The InChIKey is KWFAMBYQJMEXHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35N7O4S2/c1-24(27-15-19-30(20-16-27)47(3,43)44)39-41-33-32(23-26-11-7-5-8-12-26)34(38-35(37-33)36-29-13-9-6-10-14-29)42-40-25(2)28-17-21-31(22-18-28)48(4,45)46/h5-22H,23H2,1-4H3,(H3,36,37,38,41,42).
What are the key properties of 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine?
5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine has a molecular weight of 681.84 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-4-N,6-N-bis[1-(4-methylsulfonylphenyl)ethylideneamino]-2-N-phenylpyrimidine-2,4,6-triamine is sourced from PubChem (CID 139976267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).