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

C26H28F3N7O3 — CID 130412922

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
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F3N7O3/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/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32)
InChIKeyGPFNTQGVODSOGO-UHFFFAOYSA-N
MW543.55 g/mol
LogP5.32
Rot. Bonds10

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

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 (PubChem CID 130412922) has the molecular formula C26H28F3N7O3 and a molecular weight of 543.55 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.

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
PubChem CID130412922
Molecular FormulaC26H28F3N7O3
Molecular Weight543.55 g/mol
Exact Mass543.22
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
SMILESCOc1cc(N(C)CCN(C)C)c([N+](=O)[O-])cc1Nc1nccc(-c2cn(CC(F)(F)F)c3ccccc23)n1
InChIInChI=1S/C26H28F3N7O3/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/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32)
InChIKeyGPFNTQGVODSOGO-UHFFFAOYSA-N
XLogP5.32
TPSA101.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.55
LogP ≤ 55.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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-[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?
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 (CID 130412922) 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.
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?
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 is 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?
The InChIKey is GPFNTQGVODSOGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28F3N7O3/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/h5-10,13-15H,11-12,16H2,1-4H3,(H,30,31,32).
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?
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 has a molecular weight of 543.55 g/mol, XLogP of 5.32, 10 rotatable bonds, 1 hydrogen bond donors, and 9 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 is sourced from PubChem (CID 130412922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).