About 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile (PubChem CID 90654602) has the molecular formula C23H18ClN5O2S2
and a molecular weight of 496.02 g/mol. Its IUPAC name is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile.
Molecular Properties
| Compound Name | 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile |
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| PubChem CID | 90654602 |
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| Molecular Formula | C23H18ClN5O2S2 |
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| Molecular Weight | 496.02 g/mol |
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| Exact Mass | 495.06 |
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| IUPAC Name | 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile |
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| SMILES | N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OCCO)cc1 |
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| InChI | InChI=1S/C23H18ClN5O2S2/c24-16-5-1-15(2-6-16)22-27-17(12-32-22)13-33-23-28-20(19(11-25)21(26)29-23)14-3-7-18(8-4-14)31-10-9-30/h1-8,12,30H,9-10,13H2,(H2,26,28,29) |
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| InChIKey | IPQPODBMVAWBNF-UHFFFAOYSA-N |
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| XLogP | 5.04 |
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| TPSA | 117.94 Ų |
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| H-Bond Donors | 2 |
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| H-Bond Acceptors | 9 |
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| Rotatable Bonds | 8 |
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| Heavy Atoms | 33 |
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| Complexity | — |
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Lipinski Rule of Five
1 violation
| Rule | Value |
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| MW ≤ 500 | 496.02 |
| LogP ≤ 5 | 5.04 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 9 |
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Frequently Asked Questions
What is the IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile?
The IUPAC name of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile (CID 90654602) is 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile.
What is the SMILES notation for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile?
The canonical SMILES for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile is N#Cc1c(N)nc(SCc2csc(-c3ccc(Cl)cc3)n2)nc1-c1ccc(OCCO)cc1.
What is the InChIKey of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile?
The InChIKey is IPQPODBMVAWBNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5O2S2/c24-16-5-1-15(2-6-16)22-27-17(12-32-22)13-33-23-28-20(19(11-25)21(26)29-23)14-3-7-18(8-4-14)31-10-9-30/h1-8,12,30H,9-10,13H2,(H2,26,28,29).
What are the key properties of 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile?
4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile has a molecular weight of 496.02 g/mol, XLogP of 5.04, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[[2-(4-chlorophenyl)-1,3-thiazol-4-yl]methylsulfanyl]-6-[4-(2-hydroxyethoxy)phenyl]pyrimidine-5-carbonitrile is sourced from PubChem (CID 90654602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).