About 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione
1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione (PubChem CID 59184873) has the molecular formula C29H28Cl2N4O4
and a molecular weight of 567.50 g/mol. Its IUPAC name is 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.
Molecular Properties
| Compound Name | 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione |
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| PubChem CID | 59184873 |
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| Molecular Formula | C29H28Cl2N4O4 |
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| Molecular Weight | 567.50 g/mol |
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| Exact Mass | 566.15 |
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| IUPAC Name | 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione |
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| SMILES | CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC(=C3)Cl)NCC4=CC=C(C=C4)OC)C(C)C |
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| InChI | InChI=1S/C29H28Cl2N4O4/c1-16(2)25-26(27(36)20-9-17(3)10-21(30)13-20)35(29(38)34-28(25)37)15-19-11-23(31)33-24(12-19)32-14-18-5-7-22(39-4)8-6-18/h5-13,16H,14-15H2,1-4H3,(H,32,33)(H,34,37,38) |
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| InChIKey | UPAXBTMHJODGQB-UHFFFAOYSA-N |
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| XLogP | 6.10 |
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| TPSA | 101.00 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 39 |
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| Complexity | 936 |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 567.50 |
| LogP ≤ 5 | 6.10 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 6 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'} |
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Analyze 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione with MolForge
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Frequently Asked Questions
What is the IUPAC name of 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione?
The IUPAC name of 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione (CID 59184873) is 1-[[2-chloro-6-[(4-methoxyphenyl)methylamino]-4-pyridinyl]methyl]-6-(3-chloro-5-methylbenzoyl)-5-propan-2-ylpyrimidine-2,4-dione.
What is the SMILES notation for 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione?
The canonical SMILES for 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione is CC1=CC(=CC(=C1)Cl)C(=O)C2=C(C(=O)NC(=O)N2CC3=CC(=NC(=C3)Cl)NCC4=CC=C(C=C4)OC)C(C)C.
What is the InChIKey of 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione?
The InChIKey is UPAXBTMHJODGQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28Cl2N4O4/c1-16(2)25-26(27(36)20-9-17(3)10-21(30)13-20)35(29(38)34-28(25)37)15-19-11-23(31)33-24(12-19)32-14-18-5-7-22(39-4)8-6-18/h5-13,16H,14-15H2,1-4H3,(H,32,33)(H,34,37,38).
What are the key properties of 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione?
1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione has a molecular weight of 567.50 g/mol, XLogP of 6.10, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-Chloro-6-(4-methoxy-benzylamino)-pyridin-4-ylmethyl]-6-(3-chloro-5-methyl-benzoyl)-5-isopropyl-1H-pyrimidine-2,4-dione is sourced from PubChem (CID 59184873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).