2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
C100H174N26O4S — CID 158926177
Data last refreshed: (MolForge compound catalog, from PubChem)
IUPAC2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
SMILESCC(C)N1CCN(C)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)c1cccnn1.CC(C)c1ccnc(N)n1.CC(C)c1ccncn1.CC(C)c1ccncn1.CC(C)c1ccnn1C.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC1CN(C(C)C)CCO1
InChIInChI=1S/C8H18N2.C8H17NO.C7H11N3.C7H10N2.C7H12N2.C7H16N2.6C7H10N2.C7H15NO2S.C7H15NO/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-4-5-10-8(3)6-9;1-5(2)6-3-4-9-7(8)10-6;1-6(2)7-3-8-5-9-4-7;1-6(2)7-4-5-8-9(7)3;1-7(2)9-5-3-8-4-6-9;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8/h8H,4-7H2,1-3H3;7-8H,4-6H2,1-3H3;3-5H,1-2H3,(H2,8,9,10);3-6H,1-2H3;4-6H,1-3H3;7-8H,3-6H2,1-2H3;6*3-6H,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3
InChIKeyJILVQTXICWUDDE-UHFFFAOYSA-N
MW1836.74 g/mol
LogP16.84
Rot. Bonds14
About 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide
2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (PubChem CID 158926177) has the molecular formula C100H174N26O4S and a molecular weight of 1836.74 g/mol. Its IUPAC name is 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.
Molecular Properties
| Compound Name | 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide |
|---|---|
| PubChem CID | 158926177 |
| Molecular Formula | C100H174N26O4S |
| Molecular Weight | 1836.74 g/mol |
| Exact Mass | 1835.39 |
| IUPAC Name | 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide |
| SMILES | CC(C)N1CCN(C)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)c1cccnn1.CC(C)c1ccnc(N)n1.CC(C)c1ccncn1.CC(C)c1ccncn1.CC(C)c1ccnn1C.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC1CN(C(C)C)CCO1 |
| InChI | InChI=1S/C8H18N2.C8H17NO.C7H11N3.C7H10N2.C7H12N2.C7H16N2.6C7H10N2.C7H15NO2S.C7H15NO/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-4-5-10-8(3)6-9;1-5(2)6-3-4-9-7(8)10-6;1-6(2)7-3-8-5-9-4-7;1-6(2)7-4-5-8-9(7)3;1-7(2)9-5-3-8-4-6-9;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8/h8H,4-7H2,1-3H3;7-8H,4-6H2,1-3H3;3-5H,1-2H3,(H2,8,9,10);3-6H,1-2H3;4-6H,1-3H3;7-8H,3-6H2,1-2H3;6*3-6H,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3 |
| InChIKey | JILVQTXICWUDDE-UHFFFAOYSA-N |
| XLogP | 16.84 |
| TPSA | 334.15 Ų |
| H-Bond Donors | 2 |
| H-Bond Acceptors | 30 |
| Rotatable Bonds | 14 |
| Heavy Atoms | 131 |
| Complexity | — |
Lipinski Rule of Five
3 violations
| Rule | Value |
|---|---|
| MW ≤ 500 | 1836.74 |
| LogP ≤ 5 | 16.84 |
| H-Bond Donors ≤ 5 | 2 |
| H-Bond Acceptors ≤ 10 | 30 |
Frequently Asked Questions
What is the IUPAC name of 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The IUPAC name of 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide (CID 158926177) is 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide.
What is the SMILES notation for 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The canonical SMILES for 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is CC(C)N1CCN(C)CC1.CC(C)N1CCNCC1.CC(C)N1CCOCC1.CC(C)N1CCS(=O)(=O)CC1.CC(C)c1cccnn1.CC(C)c1ccnc(N)n1.CC(C)c1ccncn1.CC(C)c1ccncn1.CC(C)c1ccnn1C.CC(C)c1ccnnc1.CC(C)c1cnccn1.CC(C)c1cncnc1.CC(C)c1ncccn1.CC1CN(C(C)C)CCO1.
What is the InChIKey of 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
The InChIKey is JILVQTXICWUDDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H18N2.C8H17NO.C7H11N3.C7H10N2.C7H12N2.C7H16N2.6C7H10N2.C7H15NO2S.C7H15NO/c1-8(2)10-6-4-9(3)5-7-10;1-7(2)9-4-5-10-8(3)6-9;1-5(2)6-3-4-9-7(8)10-6;1-6(2)7-3-8-5-9-4-7;1-6(2)7-4-5-8-9(7)3;1-7(2)9-5-3-8-4-6-9;1-6(2)7-5-8-3-4-9-7;2*1-6(2)7-3-4-8-5-9-7;1-6(2)7-3-4-8-9-5-7;1-6(2)7-8-4-3-5-9-7;1-6(2)7-4-3-5-8-9-7;1-7(2)8-3-5-11(9,10)6-4-8;1-7(2)8-3-5-9-6-4-8/h8H,4-7H2,1-3H3;7-8H,4-6H2,1-3H3;3-5H,1-2H3,(H2,8,9,10);3-6H,1-2H3;4-6H,1-3H3;7-8H,3-6H2,1-2H3;6*3-6H,1-2H3;7H,3-6H2,1-2H3;7H,3-6H2,1-2H3.
What are the key properties of 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide?
2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide has a molecular weight of 1836.74 g/mol, XLogP of 16.84, 14 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-propan-2-ylmorpholine;1-methyl-4-propan-2-ylpiperazine;1-methyl-5-propan-2-ylpyrazole;4-propan-2-ylmorpholine;1-propan-2-ylpiperazine;2-propan-2-ylpyrazine;3-propan-2-ylpyridazine;4-propan-2-ylpyridazine;4-propan-2-ylpyrimidin-2-amine;2-propan-2-ylpyrimidine;bis(4-propan-2-ylpyrimidine);5-propan-2-ylpyrimidine;4-propan-2-yl-1,4-thiazinane 1,1-dioxide is sourced from PubChem (CID 158926177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).
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Sources
- PubChem CID 158926177 — identifiers, structure, computed properties (public domain)
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