About 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine
2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine (PubChem CID 142228447) has the molecular formula C28H29BrClN5S
and a molecular weight of 583.00 g/mol. Its IUPAC name is 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine.
Molecular Properties
| Compound Name | 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine |
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| PubChem CID | 142228447 |
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| Molecular Formula | C28H29BrClN5S |
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| Molecular Weight | 583.00 g/mol |
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| Exact Mass | 581.10 |
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| IUPAC Name | 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine |
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| SMILES | Clc1ccc(Nc2nc(NCC3CCC(CNSc4ccc(Br)cc4)CC3)nc3ccccc23)cc1 |
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| InChI | InChI=1S/C28H29BrClN5S/c29-21-9-15-24(16-10-21)36-32-18-20-7-5-19(6-8-20)17-31-28-34-26-4-2-1-3-25(26)27(35-28)33-23-13-11-22(30)12-14-23/h1-4,9-16,19-20,32H,5-8,17-18H2,(H2,31,33,34,35) |
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| InChIKey | IVBCTQMETIQXTL-UHFFFAOYSA-N |
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| XLogP | 8.30 |
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| TPSA | 61.87 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 36 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 583.00 |
| LogP ≤ 5 | 8.30 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine?
The IUPAC name of 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine (CID 142228447) is 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine.
What is the SMILES notation for 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine?
The canonical SMILES for 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine is Clc1ccc(Nc2nc(NCC3CCC(CNSc4ccc(Br)cc4)CC3)nc3ccccc23)cc1.
What is the InChIKey of 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine?
The InChIKey is IVBCTQMETIQXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29BrClN5S/c29-21-9-15-24(16-10-21)36-32-18-20-7-5-19(6-8-20)17-31-28-34-26-4-2-1-3-25(26)27(35-28)33-23-13-11-22(30)12-14-23/h1-4,9-16,19-20,32H,5-8,17-18H2,(H2,31,33,34,35).
What are the key properties of 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine?
2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine has a molecular weight of 583.00 g/mol, XLogP of 8.30, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[[4-[[(4-bromophenyl)sulfanylamino]methyl]cyclohexyl]methyl]-4-N-(4-chlorophenyl)quinazoline-2,4-diamine is sourced from PubChem (CID 142228447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).