About 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide (PubChem CID 10346620) has the molecular formula C27H28FN5O5
and a molecular weight of 521.55 g/mol. Its IUPAC name is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
Molecular Properties
| Compound Name | 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide |
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| PubChem CID | 10346620 |
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| Molecular Formula | C27H28FN5O5 |
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| Molecular Weight | 521.55 g/mol |
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| Exact Mass | 521.21 |
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| IUPAC Name | 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide |
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| SMILES | Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OCC(=O)N4CCOCC4)cc3)ncn2)ccc1F |
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| InChI | InChI=1S/C27H28FN5O5/c1-18-12-20(4-7-22(18)28)15-30-27(36)24-13-23(31-17-32-24)26(35)29-14-19-2-5-21(6-3-19)38-16-25(34)33-8-10-37-11-9-33/h2-7,12-13,17H,8-11,14-16H2,1H3,(H,29,35)(H,30,36) |
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| InChIKey | ISQDVYJRYUASFW-UHFFFAOYSA-N |
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| XLogP | 2.02 |
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| TPSA | 122.75 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 7 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 38 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
|---|
| MW ≤ 500 | 521.55 |
| LogP ≤ 5 | 2.02 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 7 |
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Frequently Asked Questions
What is the IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The IUPAC name of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide (CID 10346620) is 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide.
What is the SMILES notation for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The canonical SMILES for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide is Cc1cc(CNC(=O)c2cc(C(=O)NCc3ccc(OCC(=O)N4CCOCC4)cc3)ncn2)ccc1F.
What is the InChIKey of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
The InChIKey is ISQDVYJRYUASFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28FN5O5/c1-18-12-20(4-7-22(18)28)15-30-27(36)24-13-23(31-17-32-24)26(35)29-14-19-2-5-21(6-3-19)38-16-25(34)33-8-10-37-11-9-33/h2-7,12-13,17H,8-11,14-16H2,1H3,(H,29,35)(H,30,36).
What are the key properties of 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide?
4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide has a molecular weight of 521.55 g/mol, XLogP of 2.02, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[(4-fluoro-3-methylphenyl)methyl]-6-N-[[4-(2-morpholin-4-yl-2-oxoethoxy)phenyl]methyl]pyrimidine-4,6-dicarboxamide is sourced from PubChem (CID 10346620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).