About 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione
6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 139221303) has the molecular formula C29H22ClN5O3
and a molecular weight of 523.98 g/mol. Its IUPAC name is 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione |
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| PubChem CID | 139221303 |
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| Molecular Formula | C29H22ClN5O3 |
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| Molecular Weight | 523.98 g/mol |
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| Exact Mass | 523.14 |
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| IUPAC Name | 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione |
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| SMILES | Cn1c(N)c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3c3nc4ccccc4nc23)c(=O)n(C)c1=O |
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| InChI | InChI=1S/C29H22ClN5O3/c1-34-27(31)23(28(37)35(2)29(34)38)21(15-11-13-16(30)14-12-15)22-25-24(17-7-3-4-8-18(17)26(22)36)32-19-9-5-6-10-20(19)33-25/h3-14,21,36H,31H2,1-2H3 |
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| InChIKey | ASZIBVVBNHLAOY-UHFFFAOYSA-N |
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| XLogP | 4.45 |
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| TPSA | 116.03 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 3 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 523.98 |
| LogP ≤ 5 | 4.45 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'het_6666_A(2)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The IUPAC name of 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione (CID 139221303) is 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione.
What is the SMILES notation for 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The canonical SMILES for 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is Cn1c(N)c(C(c2ccc(Cl)cc2)c2c(O)c3ccccc3c3nc4ccccc4nc23)c(=O)n(C)c1=O.
What is the InChIKey of 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
The InChIKey is ASZIBVVBNHLAOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22ClN5O3/c1-34-27(31)23(28(37)35(2)29(34)38)21(15-11-13-16(30)14-12-15)22-25-24(17-7-3-4-8-18(17)26(22)36)32-19-9-5-6-10-20(19)33-25/h3-14,21,36H,31H2,1-2H3.
What are the key properties of 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione?
6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 523.98 g/mol, XLogP of 4.45, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-5-[(4-chlorophenyl)-(5-hydroxybenzo[a]phenazin-6-yl)methyl]-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 139221303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).