2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane

C72H92Cl3N19O17S4 — CID 158696860

IUPAC2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane
SMILESC1CC2COCC1N2.CC.CS(=O)(=O)CCN.CS(=O)(=O)CCNc1cc(Cl)nc(-c2ccc([N+](=O)[O-])cc2)n1.CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc(N)cc2)n1.CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc([N+](=O)[O-])cc2)n1.O=[N+]([O-])c1ccc(-c2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C19H23N5O5S.C19H25N5O3S.C13H13ClN4O4S.C10H5Cl2N3O2.C6H11NO.C3H9NO2S.C2H6/c1-30(27,28)9-8-20-17-10-18(23-15-6-7-16(23)12-29-11-15)22-19(21-17)13-2-4-14(5-3-13)24(25)26;1-28(25,26)9-8-21-17-10-18(24-15-6-7-16(24)12-27-11-15)23-19(22-17)13-2-4-14(20)5-3-13;1-23(21,22)7-6-15-12-8-11(14)16-13(17-12)9-2-4-10(5-3-9)18(19)20;11-8-5-9(12)14-10(13-8)6-1-3-7(4-2-6)15(16)17;1-2-6-4-8-3-5(1)7-6;1-7(5,6)3-2-4;1-2/h2-5,10,15-16H,6-9,11-12H2,1H3,(H,20,21,22);2-5,10,15-16H,6-9,11-12,20H2,1H3,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,15,16,17);1-5H;5-7H,1-4H2;2-4H2,1H3;1-2H3
InChIKeyIHBAGTBBGCWQPQ-UHFFFAOYSA-N
MW1730.27 g/mol
LogP9.10
Rot. Bonds23

About 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane

2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane (PubChem CID 158696860) has the molecular formula C72H92Cl3N19O17S4 and a molecular weight of 1730.27 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane
PubChem CID158696860
Molecular FormulaC72H92Cl3N19O17S4
Molecular Weight1730.27 g/mol
Exact Mass1727.49
IUPAC Name2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane
SMILESC1CC2COCC1N2.CC.CS(=O)(=O)CCN.CS(=O)(=O)CCNc1cc(Cl)nc(-c2ccc([N+](=O)[O-])cc2)n1.CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc(N)cc2)n1.CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc([N+](=O)[O-])cc2)n1.O=[N+]([O-])c1ccc(-c2nc(Cl)cc(Cl)n2)cc1
InChIInChI=1S/C19H23N5O5S.C19H25N5O3S.C13H13ClN4O4S.C10H5Cl2N3O2.C6H11NO.C3H9NO2S.C2H6/c1-30(27,28)9-8-20-17-10-18(23-15-6-7-16(23)12-29-11-15)22-19(21-17)13-2-4-14(5-3-13)24(25)26;1-28(25,26)9-8-21-17-10-18(24-15-6-7-16(24)12-27-11-15)23-19(22-17)13-2-4-14(20)5-3-13;1-23(21,22)7-6-15-12-8-11(14)16-13(17-12)9-2-4-10(5-3-9)18(19)20;11-8-5-9(12)14-10(13-8)6-1-3-7(4-2-6)15(16)17;1-2-6-4-8-3-5(1)7-6;1-7(5,6)3-2-4;1-2/h2-5,10,15-16H,6-9,11-12H2,1H3,(H,20,21,22);2-5,10,15-16H,6-9,11-12,20H2,1H3,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,15,16,17);1-5H;5-7H,1-4H2;2-4H2,1H3;1-2H3
InChIKeyIHBAGTBBGCWQPQ-UHFFFAOYSA-N
XLogP9.10
TPSA503.43 Ų
H-Bond Donors6
H-Bond Acceptors33
Rotatable Bonds23
Heavy Atoms115
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001730.27
LogP ≤ 59.10
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1033

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane?
The IUPAC name of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane (CID 158696860) is 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane.
What is the SMILES notation for 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane?
The canonical SMILES for 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane is C1CC2COCC1N2.CC.CS(=O)(=O)CCN.CS(=O)(=O)CCNc1cc(Cl)nc(-c2ccc([N+](=O)[O-])cc2)n1.CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc(N)cc2)n1.CS(=O)(=O)CCNc1cc(N2C3CCC2COC3)nc(-c2ccc([N+](=O)[O-])cc2)n1.O=[N+]([O-])c1ccc(-c2nc(Cl)cc(Cl)n2)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane?
The InChIKey is IHBAGTBBGCWQPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N5O5S.C19H25N5O3S.C13H13ClN4O4S.C10H5Cl2N3O2.C6H11NO.C3H9NO2S.C2H6/c1-30(27,28)9-8-20-17-10-18(23-15-6-7-16(23)12-29-11-15)22-19(21-17)13-2-4-14(5-3-13)24(25)26;1-28(25,26)9-8-21-17-10-18(24-15-6-7-16(24)12-27-11-15)23-19(22-17)13-2-4-14(20)5-3-13;1-23(21,22)7-6-15-12-8-11(14)16-13(17-12)9-2-4-10(5-3-9)18(19)20;11-8-5-9(12)14-10(13-8)6-1-3-7(4-2-6)15(16)17;1-2-6-4-8-3-5(1)7-6;1-7(5,6)3-2-4;1-2/h2-5,10,15-16H,6-9,11-12H2,1H3,(H,20,21,22);2-5,10,15-16H,6-9,11-12,20H2,1H3,(H,21,22,23);2-5,8H,6-7H2,1H3,(H,15,16,17);1-5H;5-7H,1-4H2;2-4H2,1H3;1-2H3.
What are the key properties of 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane?
2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane has a molecular weight of 1730.27 g/mol, XLogP of 9.10, 23 rotatable bonds, 6 hydrogen bond donors, and 33 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-(2-methylsulfonylethyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;6-chloro-N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)pyrimidin-4-amine;4,6-dichloro-2-(4-nitrophenyl)pyrimidine;ethane;2-methylsulfonylethanamine;N-(2-methylsulfonylethyl)-2-(4-nitrophenyl)-6-(3-oxa-8-azabicyclo[3.2.1]octan-8-yl)pyrimidin-4-amine;3-oxa-8-azabicyclo[3.2.1]octane is sourced from PubChem (CID 158696860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).