About 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane
8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane (PubChem CID 155728353) has the molecular formula C27H34N6
and a molecular weight of 442.61 g/mol. Its IUPAC name is 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane.
Molecular Properties
| Compound Name | 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane |
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| PubChem CID | 155728353 |
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| Molecular Formula | C27H34N6 |
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| Molecular Weight | 442.61 g/mol |
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| Exact Mass | 442.28 |
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| IUPAC Name | 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane |
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| SMILES | C=C(/C=C\C(C)=N\C)C(C)Nc1ncnc2c(C3CC3)cc(-c3ncc(C)cn3)cc12.CC |
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| InChI | InChI=1S/C25H28N6.C2H6/c1-15-12-27-24(28-13-15)20-10-21(19-8-9-19)23-22(11-20)25(30-14-29-23)31-18(4)16(2)6-7-17(3)26-5;1-2/h6-7,10-14,18-19H,2,8-9H2,1,3-5H3,(H,29,30,31);1-2H3/b7-6-,26-17+; |
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| InChIKey | BBMZLZQBGMANIR-PEXGFGSBSA-N |
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| XLogP | 6.30 |
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| TPSA | 75.95 Ų |
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| H-Bond Donors | 1 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 7 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 442.61 |
| LogP ≤ 5 | 6.30 |
| H-Bond Donors ≤ 5 | 1 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane?
The IUPAC name of 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane (CID 155728353) is 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane.
What is the SMILES notation for 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane?
The canonical SMILES for 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane is C=C(/C=C\C(C)=N\C)C(C)Nc1ncnc2c(C3CC3)cc(-c3ncc(C)cn3)cc12.CC.
What is the InChIKey of 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane?
The InChIKey is BBMZLZQBGMANIR-PEXGFGSBSA-N. The full InChI is InChI=1S/C25H28N6.C2H6/c1-15-12-27-24(28-13-15)20-10-21(19-8-9-19)23-22(11-20)25(30-14-29-23)31-18(4)16(2)6-7-17(3)26-5;1-2/h6-7,10-14,18-19H,2,8-9H2,1,3-5H3,(H,29,30,31);1-2H3/b7-6-,26-17+;.
What are the key properties of 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane?
8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane has a molecular weight of 442.61 g/mol, XLogP of 6.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopropyl-N-[(Z)-3-methylidene-6-methyliminohept-4-en-2-yl]-6-(5-methylpyrimidin-2-yl)quinazolin-4-amine;ethane is sourced from PubChem (CID 155728353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).