N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
C31H29ClIN10O4S- — CID 168902066
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPACN-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
SMILESCc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)Nc3cccc(-n4ccc(=O)[nH]c4=O)c3)CC2)n1
InChIInChI=1S/C31H29ClIN10O4S/c1-18-5-3-8-22(32)27(18)40-28(45)23-17-34-30(48-23)38-24-16-25(36-19(2)35-24)41-11-13-42(14-12-41)33-29(46)37-20-6-4-7-21(15-20)43-10-9-26(44)39-31(43)47/h3-10,15-17H,11-14H2,1-2H3,(H,37,46)(H,40,45)(H,39,44,47)(H,34,35,36,38)/q-1
InChIKeyQLFBNNPATJDLMT-UHFFFAOYSA-N
MW800.06 g/mol
LogP1.40
Rot. Bonds9
About N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (PubChem CID 168902066) has the molecular formula C31H29ClIN10O4S- and a molecular weight of 800.06 g/mol. Its IUPAC name is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
Molecular Properties
| Compound Name | N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide |
|---|---|
| PubChem CID | 168902066 |
| Molecular Formula | C31H29ClIN10O4S- |
| Molecular Weight | 800.06 g/mol |
| Exact Mass | 799.08 |
| IUPAC Name | N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide |
| SMILES | Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)Nc3cccc(-n4ccc(=O)[nH]c4=O)c3)CC2)n1 |
| InChI | InChI=1S/C31H29ClIN10O4S/c1-18-5-3-8-22(32)27(18)40-28(45)23-17-34-30(48-23)38-24-16-25(36-19(2)35-24)41-11-13-42(14-12-41)33-29(46)37-20-6-4-7-21(15-20)43-10-9-26(44)39-31(43)47/h3-10,15-17H,11-14H2,1-2H3,(H,37,46)(H,40,45)(H,39,44,47)(H,34,35,36,38)/q-1 |
| InChIKey | QLFBNNPATJDLMT-UHFFFAOYSA-N |
| XLogP | 1.40 |
| TPSA | 170.24 Ų |
| H-Bond Donors | 4 |
| H-Bond Acceptors | 12 |
| Rotatable Bonds | 9 |
| Heavy Atoms | 48 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 800.06 |
| LogP ≤ 5 | 1.40 |
| H-Bond Donors ≤ 5 | 4 |
| H-Bond Acceptors ≤ 10 | 12 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'} |
|---|
Frequently Asked Questions
What is the IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The IUPAC name of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide (CID 168902066) is N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide.
What is the SMILES notation for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The canonical SMILES for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is Cc1nc(Nc2ncc(C(=O)Nc3c(C)cccc3Cl)s2)cc(N2CCN([I-]C(=O)Nc3cccc(-n4ccc(=O)[nH]c4=O)c3)CC2)n1.
What is the InChIKey of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
The InChIKey is QLFBNNPATJDLMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H29ClIN10O4S/c1-18-5-3-8-22(32)27(18)40-28(45)23-17-34-30(48-23)38-24-16-25(36-19(2)35-24)41-11-13-42(14-12-41)33-29(46)37-20-6-4-7-21(15-20)43-10-9-26(44)39-31(43)47/h3-10,15-17H,11-14H2,1-2H3,(H,37,46)(H,40,45)(H,39,44,47)(H,34,35,36,38)/q-1.
What are the key properties of N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide?
N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide has a molecular weight of 800.06 g/mol, XLogP of 1.40, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chloro-6-methylphenyl)-2-[[6-[4-[[3-(2,4-dioxopyrimidin-1-yl)phenyl]carbamoyliodanuidyl]piperazin-1-yl]-2-methylpyrimidin-4-yl]amino]-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 168902066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 168902066 — identifiers, structure, computed properties (public domain)
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