About N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine
N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine (PubChem CID 167146021) has the molecular formula C37H32N6
and a molecular weight of 560.71 g/mol. Its IUPAC name is N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine.
Molecular Properties
| Compound Name | N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine |
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| PubChem CID | 167146021 |
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| Molecular Formula | C37H32N6 |
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| Molecular Weight | 560.71 g/mol |
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| Exact Mass | 560.27 |
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| IUPAC Name | N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine |
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| SMILES | C=N/C(C)=C\C(=C(C)C)c1nc(-c2cccc(-c3nc(-c4cc(C)ncc4C)nc4ccccc34)c2)c2ccccc2n1 |
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| InChI | InChI=1S/C37H32N6/c1-22(2)30(18-24(4)38-6)36-40-32-16-9-7-14-28(32)34(42-36)26-12-11-13-27(20-26)35-29-15-8-10-17-33(29)41-37(43-35)31-19-25(5)39-21-23(31)3/h7-21H,6H2,1-5H3/b24-18- |
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| InChIKey | NOXJJKSYUMUCBH-MOHJPFBDSA-N |
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| XLogP | 8.98 |
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| TPSA | 76.81 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 6 |
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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 | 560.71 |
| LogP ≤ 5 | 8.98 |
| H-Bond Donors ≤ 5 | 0 |
| 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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Analyze N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine with MolForge
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Frequently Asked Questions
What is the IUPAC name of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
The IUPAC name of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine (CID 167146021) is N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine.
What is the SMILES notation for N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
The canonical SMILES for N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine is C=N/C(C)=C\C(=C(C)C)c1nc(-c2cccc(-c3nc(-c4cc(C)ncc4C)nc4ccccc34)c2)c2ccccc2n1.
What is the InChIKey of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
The InChIKey is NOXJJKSYUMUCBH-MOHJPFBDSA-N. The full InChI is InChI=1S/C37H32N6/c1-22(2)30(18-24(4)38-6)36-40-32-16-9-7-14-28(32)34(42-36)26-12-11-13-27(20-26)35-29-15-8-10-17-33(29)41-37(43-35)31-19-25(5)39-21-23(31)3/h7-21H,6H2,1-5H3/b24-18-.
What are the key properties of N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine?
N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine has a molecular weight of 560.71 g/mol, XLogP of 8.98, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2Z)-4-[4-[3-[2-(2,5-dimethyl-4-pyridinyl)quinazolin-4-yl]phenyl]quinazolin-2-yl]-5-methylhexa-2,4-dien-2-yl]methanimine is sourced from PubChem (CID 167146021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).