About 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one
3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (PubChem CID 175612445) has the molecular formula C27H26F3N7O
and a molecular weight of 521.55 g/mol. Its IUPAC name is 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
Molecular Properties
| Compound Name | 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one |
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| PubChem CID | 175612445 |
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| Molecular Formula | C27H26F3N7O |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.22 |
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| IUPAC Name | 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one |
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| SMILES | CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)N(C)C2 |
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| InChI | InChI=1S/C27H26F3N7O/c1-16(2)22-20(6-5-11-31-22)23-32-12-19-14-36(4)26(38)37(25(19)34-23)13-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30/h5-12,15-16H,13-14H2,1-4H3 |
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| InChIKey | UXTQUKGQWGGCQJ-UHFFFAOYSA-N |
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| XLogP | 5.65 |
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| TPSA | 80.04 Ų |
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| H-Bond Donors | |
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| H-Bond Acceptors | 6 |
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| Rotatable Bonds | 5 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
2 violations
| Rule | Value |
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| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 5.65 |
| H-Bond Donors ≤ 5 | 0 |
| H-Bond Acceptors ≤ 10 | 6 |
Analyze 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one with MolForge
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Frequently Asked Questions
What is the IUPAC name of 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The IUPAC name of 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one (CID 175612445) is 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one.
What is the SMILES notation for 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The canonical SMILES for 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is CC(C)c1ncccc1-c1ncc2c(n1)N(Cc1ccc(-c3nc(C(F)(F)F)cn3C)cc1)C(=O)N(C)C2.
What is the InChIKey of 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
The InChIKey is UXTQUKGQWGGCQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F3N7O/c1-16(2)22-20(6-5-11-31-22)23-32-12-19-14-36(4)26(38)37(25(19)34-23)13-17-7-9-18(10-8-17)24-33-21(15-35(24)3)27(28,29)30/h5-12,15-16H,13-14H2,1-4H3.
What are the key properties of 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one?
3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one has a molecular weight of 521.55 g/mol, XLogP of 5.65, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[[4-[1-methyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-7-(2-propan-2-yl-3-pyridinyl)-4H-pyrimido[4,5-d]pyrimidin-2-one is sourced from PubChem (CID 175612445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).