2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole
C28H33ClF6N10 — CID 157468443
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole
SMILESCc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(F)cn2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.Fc1cn[nH]c1
InChIInChI=1S/C14H16F3N5.C11H14ClF2N3.C3H3FN2/c1-9-6-12(20-11-2-4-14(16,17)5-3-11)21-13(19-9)22-8-10(15)7-18-22;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;4-3-1-5-6-2-3/h6-8,11H,2-5H2,1H3,(H,19,20,21);6,8H,2-5H2,1H3,(H,15,16,17);1-2H,(H,5,6)
InChIKeyBUSZHHXBLYVQJY-UHFFFAOYSA-N
MW659.08 g/mol
LogP7.08
Rot. Bonds5
About 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole
2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole (PubChem CID 157468443) has the molecular formula C28H33ClF6N10 and a molecular weight of 659.08 g/mol. Its IUPAC name is 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole.
Molecular Properties
| Compound Name | 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole |
|---|---|
| PubChem CID | 157468443 |
| Molecular Formula | C28H33ClF6N10 |
| Molecular Weight | 659.08 g/mol |
| Exact Mass | 658.25 |
| IUPAC Name | 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole |
| SMILES | Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(F)cn2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.Fc1cn[nH]c1 |
| InChI | InChI=1S/C14H16F3N5.C11H14ClF2N3.C3H3FN2/c1-9-6-12(20-11-2-4-14(16,17)5-3-11)21-13(19-9)22-8-10(15)7-18-22;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;4-3-1-5-6-2-3/h6-8,11H,2-5H2,1H3,(H,19,20,21);6,8H,2-5H2,1H3,(H,15,16,17);1-2H,(H,5,6) |
| InChIKey | BUSZHHXBLYVQJY-UHFFFAOYSA-N |
| XLogP | 7.08 |
| TPSA | 122.12 Ų |
| H-Bond Donors | 3 |
| H-Bond Acceptors | 9 |
| Rotatable Bonds | 5 |
| Heavy Atoms | 45 |
| Complexity | — |
Lipinski Rule of Five
2 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 659.08 |
| LogP ≤ 5 | 7.08 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 9 |
Frequently Asked Questions
What is the IUPAC name of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole?
The IUPAC name of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole (CID 157468443) is 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole.
What is the SMILES notation for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole?
The canonical SMILES for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole is Cc1cc(NC2CCC(F)(F)CC2)nc(-n2cc(F)cn2)n1.Cc1cc(NC2CCC(F)(F)CC2)nc(Cl)n1.Fc1cn[nH]c1.
What is the InChIKey of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole?
The InChIKey is BUSZHHXBLYVQJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16F3N5.C11H14ClF2N3.C3H3FN2/c1-9-6-12(20-11-2-4-14(16,17)5-3-11)21-13(19-9)22-8-10(15)7-18-22;1-7-6-9(17-10(12)15-7)16-8-2-4-11(13,14)5-3-8;4-3-1-5-6-2-3/h6-8,11H,2-5H2,1H3,(H,19,20,21);6,8H,2-5H2,1H3,(H,15,16,17);1-2H,(H,5,6).
What are the key properties of 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole?
2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole has a molecular weight of 659.08 g/mol, XLogP of 7.08, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(4,4-difluorocyclohexyl)-6-methylpyrimidin-4-amine;N-(4,4-difluorocyclohexyl)-2-(4-fluoropyrazol-1-yl)-6-methylpyrimidin-4-amine;4-fluoro-1H-pyrazole is sourced from PubChem (CID 157468443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 157468443 — identifiers, structure, computed properties (public domain)
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