About 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one (PubChem CID 172612170) has the molecular formula C23H20ClF3N6O2
and a molecular weight of 504.90 g/mol. Its IUPAC name is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
Molecular Properties
| Compound Name | 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one |
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| PubChem CID | 172612170 |
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| Molecular Formula | C23H20ClF3N6O2 |
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| Molecular Weight | 504.90 g/mol |
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| Exact Mass | 504.13 |
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| IUPAC Name | 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one |
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| SMILES | Cn1cc(C2CC(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)cn1 |
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| InChI | InChI=1S/C23H20ClF3N6O2/c1-32-10-12(9-28-32)16-7-11(5-6-35-16)21-29-17(14-4-3-13(24)8-15(14)25)18-19(30-21)23(34)33(2)22(31-18)20(26)27/h3-4,8-11,16,20H,5-7H2,1-2H3 |
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| InChIKey | GVLBKSIYZZSJAI-UHFFFAOYSA-N |
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| XLogP | 4.49 |
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| TPSA | 87.72 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 4 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 504.90 |
| LogP ≤ 5 | 4.49 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 8 |
Analyze 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The IUPAC name of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one (CID 172612170) is 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one.
What is the SMILES notation for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The canonical SMILES for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one is Cn1cc(C2CC(c3nc(-c4ccc(Cl)cc4F)c4nc(C(F)F)n(C)c(=O)c4n3)CCO2)cn1.
What is the InChIKey of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
The InChIKey is GVLBKSIYZZSJAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClF3N6O2/c1-32-10-12(9-28-32)16-7-11(5-6-35-16)21-29-17(14-4-3-13(24)8-15(14)25)18-19(30-21)23(34)33(2)22(31-18)20(26)27/h3-4,8-11,16,20H,5-7H2,1-2H3.
What are the key properties of 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one?
8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one has a molecular weight of 504.90 g/mol, XLogP of 4.49, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(4-chloro-2-fluorophenyl)-2-(difluoromethyl)-3-methyl-6-[2-(1-methylpyrazol-4-yl)oxan-4-yl]pyrimido[5,4-d]pyrimidin-4-one is sourced from PubChem (CID 172612170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).