About N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine
N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (PubChem CID 68680249) has the molecular formula C38H40N4O
and a molecular weight of 568.77 g/mol. Its IUPAC name is N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.
Molecular Properties
| Compound Name | N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine |
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| PubChem CID | 68680249 |
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| Molecular Formula | C38H40N4O |
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| Molecular Weight | 568.77 g/mol |
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| Exact Mass | 568.32 |
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| IUPAC Name | N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine |
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| SMILES | Cc1ccc(-c2ccc3nc(C=Cc4ccc(OCc5ccccc5)cc4)nc(NCC4CCCC(CN)C4)c3c2)cc1 |
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| InChI | InChI=1S/C38H40N4O/c1-27-10-15-32(16-11-27)33-17-20-36-35(23-33)38(40-25-31-9-5-8-30(22-31)24-39)42-37(41-36)21-14-28-12-18-34(19-13-28)43-26-29-6-3-2-4-7-29/h2-4,6-7,10-21,23,30-31H,5,8-9,22,24-26,39H2,1H3,(H,40,41,42) |
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| InChIKey | BUJPYRBSAFGZJX-UHFFFAOYSA-N |
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| XLogP | 8.53 |
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| TPSA | 73.06 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 5 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 43 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 568.77 |
| LogP ≤ 5 | 8.53 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 5 |
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Frequently Asked Questions
What is the IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The IUPAC name of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine (CID 68680249) is N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine.
What is the SMILES notation for N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The canonical SMILES for N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is Cc1ccc(-c2ccc3nc(C=Cc4ccc(OCc5ccccc5)cc4)nc(NCC4CCCC(CN)C4)c3c2)cc1.
What is the InChIKey of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
The InChIKey is BUJPYRBSAFGZJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40N4O/c1-27-10-15-32(16-11-27)33-17-20-36-35(23-33)38(40-25-31-9-5-8-30(22-31)24-39)42-37(41-36)21-14-28-12-18-34(19-13-28)43-26-29-6-3-2-4-7-29/h2-4,6-7,10-21,23,30-31H,5,8-9,22,24-26,39H2,1H3,(H,40,41,42).
What are the key properties of N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine?
N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine has a molecular weight of 568.77 g/mol, XLogP of 8.53, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(aminomethyl)cyclohexyl]methyl]-6-(4-methylphenyl)-2-[2-(4-phenylmethoxyphenyl)ethenyl]quinazolin-4-amine is sourced from PubChem (CID 68680249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).