4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine

C23H20BrN9 — CID 136700612

IUPAC4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)n(-c2nc(N/N=C\c3c[nH]c4ccccc34)nc(Nc3ccc(Br)cc3)n2)n1
InChIInChI=1S/C23H20BrN9/c1-14-11-15(2)33(32-14)23-29-21(27-18-9-7-17(24)8-10-18)28-22(30-23)31-26-13-16-12-25-20-6-4-3-5-19(16)20/h3-13,25H,1-2H3,(H2,27,28,29,30,31)/b26-13-
InChIKeyIURILPBTKYVLGP-ZMFRSBBQSA-N
MW502.38 g/mol
LogP5.11
Rot. Bonds6

About 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine

4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine (PubChem CID 136700612) has the molecular formula C23H20BrN9 and a molecular weight of 502.38 g/mol. Its IUPAC name is 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine.

Molecular Properties

Compound Name4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine
PubChem CID136700612
Molecular FormulaC23H20BrN9
Molecular Weight502.38 g/mol
Exact Mass501.10
IUPAC Name4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine
SMILESCc1cc(C)n(-c2nc(N/N=C\c3c[nH]c4ccccc34)nc(Nc3ccc(Br)cc3)n2)n1
InChIInChI=1S/C23H20BrN9/c1-14-11-15(2)33(32-14)23-29-21(27-18-9-7-17(24)8-10-18)28-22(30-23)31-26-13-16-12-25-20-6-4-3-5-19(16)20/h3-13,25H,1-2H3,(H2,27,28,29,30,31)/b26-13-
InChIKeyIURILPBTKYVLGP-ZMFRSBBQSA-N
XLogP5.11
TPSA108.70 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.38
LogP ≤ 55.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_thiophene_A(11)', 'substructure': 'N/A'}, {'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 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine?
The IUPAC name of 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine (CID 136700612) is 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine.
What is the SMILES notation for 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine?
The canonical SMILES for 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine is Cc1cc(C)n(-c2nc(N/N=C\c3c[nH]c4ccccc34)nc(Nc3ccc(Br)cc3)n2)n1.
What is the InChIKey of 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine?
The InChIKey is IURILPBTKYVLGP-ZMFRSBBQSA-N. The full InChI is InChI=1S/C23H20BrN9/c1-14-11-15(2)33(32-14)23-29-21(27-18-9-7-17(24)8-10-18)28-22(30-23)31-26-13-16-12-25-20-6-4-3-5-19(16)20/h3-13,25H,1-2H3,(H2,27,28,29,30,31)/b26-13-.
What are the key properties of 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine?
4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine has a molecular weight of 502.38 g/mol, XLogP of 5.11, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(4-bromophenyl)-6-(3,5-dimethylpyrazol-1-yl)-2-N-[(Z)-1H-indol-3-ylmethylideneamino]-1,3,5-triazine-2,4-diamine is sourced from PubChem (CID 136700612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).