About 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (PubChem CID 10094557) has the molecular formula C20H26F2N6O3
and a molecular weight of 436.46 g/mol. Its IUPAC name is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
Molecular Properties
| Compound Name | 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine |
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| PubChem CID | 10094557 |
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| Molecular Formula | C20H26F2N6O3 |
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| Molecular Weight | 436.46 g/mol |
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| Exact Mass | 436.20 |
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| IUPAC Name | 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine |
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| SMILES | NCC1CCC(CNc2nc(NCc3ccc(OC(F)F)cc3)ncc2[N+](=O)[O-])CC1 |
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| InChI | InChI=1S/C20H26F2N6O3/c21-19(22)31-16-7-5-15(6-8-16)11-25-20-26-12-17(28(29)30)18(27-20)24-10-14-3-1-13(9-23)2-4-14/h5-8,12-14,19H,1-4,9-11,23H2,(H2,24,25,26,27) |
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| InChIKey | SMBLWQNIYXFCJR-UHFFFAOYSA-N |
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| XLogP | 3.78 |
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| TPSA | 128.23 Ų |
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| H-Bond Donors | 3 |
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| H-Bond Acceptors | 8 |
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| Rotatable Bonds | 10 |
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| Heavy Atoms | 31 |
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| Complexity | — |
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Lipinski Rule of Five
Passes Rule of Five
| Rule | Value |
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| MW ≤ 500 | 436.46 |
| LogP ≤ 5 | 3.78 |
| H-Bond Donors ≤ 5 | 3 |
| H-Bond Acceptors ≤ 10 | 8 |
Computed Properties (RDKit)
| Structural Alerts | {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'} |
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Frequently Asked Questions
What is the IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The IUPAC name of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine (CID 10094557) is 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The canonical SMILES for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is NCC1CCC(CNc2nc(NCc3ccc(OC(F)F)cc3)ncc2[N+](=O)[O-])CC1.
What is the InChIKey of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
The InChIKey is SMBLWQNIYXFCJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26F2N6O3/c21-19(22)31-16-7-5-15(6-8-16)11-25-20-26-12-17(28(29)30)18(27-20)24-10-14-3-1-13(9-23)2-4-14/h5-8,12-14,19H,1-4,9-11,23H2,(H2,24,25,26,27).
What are the key properties of 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine?
4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine has a molecular weight of 436.46 g/mol, XLogP of 3.78, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[[4-(aminomethyl)cyclohexyl]methyl]-2-N-[[4-(difluoromethoxy)phenyl]methyl]-5-nitropyrimidine-2,4-diamine is sourced from PubChem (CID 10094557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).