About 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate
2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate (PubChem CID 159259460) has the molecular formula C40H47Cl2FN8O5S2
and a molecular weight of 873.90 g/mol. Its IUPAC name is 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate.
Molecular Properties
| Compound Name | 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate |
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| PubChem CID | 159259460 |
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| Molecular Formula | C40H47Cl2FN8O5S2 |
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| Molecular Weight | 873.90 g/mol |
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| Exact Mass | 872.25 |
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| IUPAC Name | 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate |
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| SMILES | C.C.CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(SCc2ccc(N)cc2)nc1N(C)C |
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| InChI | InChI=1S/C22H20ClFN4O3S.C16H19ClN4O2S.2CH4/c1-28(2)20-17(11-18(29)30)19(23)26-22(27-20)32-12-13-3-9-16(10-4-13)25-21(31)14-5-7-15(24)8-6-14;1-21(2)15-12(8-13(22)23-3)14(17)19-16(20-15)24-9-10-4-6-11(18)7-5-10;;/h3-10H,11-12H2,1-2H3,(H,25,31)(H,29,30);4-7H,8-9,18H2,1-3H3;2*1H4 |
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| InChIKey | KWIBQFJXZLWKBO-UHFFFAOYSA-N |
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| XLogP | 8.56 |
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| TPSA | 176.76 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 13 |
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| Rotatable Bonds | 14 |
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| Heavy Atoms | 58 |
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| Complexity | — |
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Lipinski Rule of Five
3 violations
| Rule | Value |
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| MW ≤ 500 | 873.90 |
| LogP ≤ 5 | 8.56 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 13 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'} |
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Analyze 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate with MolForge
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Frequently Asked Questions
What is the IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate?
The IUPAC name of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate (CID 159259460) is 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate.
What is the SMILES notation for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate?
The canonical SMILES for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate is C.C.CN(C)c1nc(SCc2ccc(NC(=O)c3ccc(F)cc3)cc2)nc(Cl)c1CC(=O)O.COC(=O)Cc1c(Cl)nc(SCc2ccc(N)cc2)nc1N(C)C.
What is the InChIKey of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate?
The InChIKey is KWIBQFJXZLWKBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClFN4O3S.C16H19ClN4O2S.2CH4/c1-28(2)20-17(11-18(29)30)19(23)26-22(27-20)32-12-13-3-9-16(10-4-13)25-21(31)14-5-7-15(24)8-6-14;1-21(2)15-12(8-13(22)23-3)14(17)19-16(20-15)24-9-10-4-6-11(18)7-5-10;;/h3-10H,11-12H2,1-2H3,(H,25,31)(H,29,30);4-7H,8-9,18H2,1-3H3;2*1H4.
What are the key properties of 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate?
2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate has a molecular weight of 873.90 g/mol, XLogP of 8.56, 14 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-chloro-6-(dimethylamino)-2-[[4-[(4-fluorobenzoyl)amino]phenyl]methylsulfanyl]pyrimidin-5-yl]acetic acid;methane;methyl 2-[2-[(4-aminophenyl)methylsulfanyl]-4-chloro-6-(dimethylamino)pyrimidin-5-yl]acetate is sourced from PubChem (CID 159259460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).