4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine

C55H69F7N14O6 — CID 159050178

IUPAC4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine
SMILESC.C.C.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F3N7O3.C21H15F4N5O3.C5H14N2.3CH4/c1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17;1-6-4-5-7(2)3;;;/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);2-10H,11H2,1H3,(H,26,27,28);6H,4-5H2,1-3H3;3*1H4
InChIKeyJXDXSHKPJPYZAW-UHFFFAOYSA-N
MW1155.23 g/mol
LogP12.45
Rot. Bonds19

About 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine

4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine (PubChem CID 159050178) has the molecular formula C55H69F7N14O6 and a molecular weight of 1155.23 g/mol. Its IUPAC name is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine.

Molecular Properties

Compound Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine
PubChem CID159050178
Molecular FormulaC55H69F7N14O6
Molecular Weight1155.23 g/mol
Exact Mass1154.54
IUPAC Name4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine
SMILESC.C.C.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F3N7O3.C21H15F4N5O3.C5H14N2.3CH4/c1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17;1-6-4-5-7(2)3;;;/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);2-10H,11H2,1H3,(H,26,27,28);6H,4-5H2,1-3H3;3*1H4
InChIKeyJXDXSHKPJPYZAW-UHFFFAOYSA-N
XLogP12.45
TPSA211.97 Ų
H-Bond Donors3
H-Bond Acceptors18
Rotatable Bonds19
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001155.23
LogP ≤ 512.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine?
The IUPAC name of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine (CID 159050178) is 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine.
What is the SMILES notation for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine?
The canonical SMILES for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine is C.C.C.CNCCN(C)C.COc1cc(F)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.COc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1.
What is the InChIKey of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine?
The InChIKey is JXDXSHKPJPYZAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3.C21H15F4N5O3.C5H14N2.3CH4/c1-33(2)11-12-34(3)22-14-24(39-4)20(13-23(22)36(37)38)32-25-30-10-9-19(31-25)18-15-35(16-26(27,28)29)21-8-6-5-7-17(18)21;1-33-19-8-14(22)18(30(31)32)9-16(19)28-20-26-7-6-15(27-20)13-10-29(11-21(23,24)25)17-5-3-2-4-12(13)17;1-6-4-5-7(2)3;;;/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32);2-10H,11H2,1H3,(H,26,27,28);6H,4-5H2,1-3H3;3*1H4.
What are the key properties of 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine?
4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine has a molecular weight of 1155.23 g/mol, XLogP of 12.45, 19 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[2-(dimethylamino)ethyl]-2-methoxy-4-N-methyl-5-nitro-1-N-[4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-yl]benzene-1,4-diamine;N-(4-fluoro-2-methoxy-5-nitrophenyl)-4-[1-(2,2,2-trifluoroethyl)indol-3-yl]pyrimidin-2-amine;methane;N,N',N'-trimethylethane-1,2-diamine is sourced from PubChem (CID 159050178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).