About 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (PubChem CID 118720072) has the molecular formula C23H26ClN7O4
and a molecular weight of 499.96 g/mol. Its IUPAC name is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
Molecular Properties
| Compound Name | 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
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| PubChem CID | 118720072 |
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| Molecular Formula | C23H26ClN7O4 |
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| Molecular Weight | 499.96 g/mol |
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| Exact Mass | 499.17 |
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| IUPAC Name | 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide |
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| SMILES | COc1ccc(CNc2nc(N3CCOC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl |
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| InChI | InChI=1S/C23H26ClN7O4/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-5-2-6-26-20)11-29-23(30-21)31-7-8-35-14-16(31)13-32/h2-6,9,11,16,32H,7-8,10,12-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m1/s1 |
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| InChIKey | CMPFBGRJUYECDH-MRXNPFEDSA-N |
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| XLogP | 1.67 |
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| TPSA | 134.62 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 10 |
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| Rotatable Bonds | 9 |
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| Heavy Atoms | 35 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 499.96 |
| LogP ≤ 5 | 1.67 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 10 |
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Frequently Asked Questions
What is the IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The IUPAC name of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide (CID 118720072) is 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide.
What is the SMILES notation for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The canonical SMILES for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is COc1ccc(CNc2nc(N3CCOC[C@H]3CO)ncc2C(=O)NCc2ncccn2)cc1Cl.
What is the InChIKey of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
The InChIKey is CMPFBGRJUYECDH-MRXNPFEDSA-N. The full InChI is InChI=1S/C23H26ClN7O4/c1-34-19-4-3-15(9-18(19)24)10-27-21-17(22(33)28-12-20-25-5-2-6-26-20)11-29-23(30-21)31-7-8-35-14-16(31)13-32/h2-6,9,11,16,32H,7-8,10,12-14H2,1H3,(H,28,33)(H,27,29,30)/t16-/m1/s1.
What are the key properties of 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide?
4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide has a molecular weight of 499.96 g/mol, XLogP of 1.67, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-chloro-4-methoxyphenyl)methylamino]-2-[(3R)-3-(hydroxymethyl)morpholin-4-yl]-N-(pyrimidin-2-ylmethyl)pyrimidine-5-carboxamide is sourced from PubChem (CID 118720072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).