N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine

C20H23F3N6O2 — CID 175567930

IUPACN-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(C4CCC=[N+]4[O-])n3)c2)CC1
InChIInChI=1S/C20H23F3N6O2/c1-27-9-11-28(12-10-27)14-4-5-18(31-20(21,22)23)16(13-14)26-19-24-7-6-15(25-19)17-3-2-8-29(17)30/h4-8,13,17H,2-3,9-12H2,1H3,(H,24,25,26)
InChIKeyZIBDAKDFEOJEJN-UHFFFAOYSA-N
MW436.44 g/mol
LogP3.29
Rot. Bonds5

About N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine

N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine (PubChem CID 175567930) has the molecular formula C20H23F3N6O2 and a molecular weight of 436.44 g/mol. Its IUPAC name is N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine.

Molecular Properties

Compound NameN-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine
PubChem CID175567930
Molecular FormulaC20H23F3N6O2
Molecular Weight436.44 g/mol
Exact Mass436.18
IUPAC NameN-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine
SMILESCN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(C4CCC=[N+]4[O-])n3)c2)CC1
InChIInChI=1S/C20H23F3N6O2/c1-27-9-11-28(12-10-27)14-4-5-18(31-20(21,22)23)16(13-14)26-19-24-7-6-15(25-19)17-3-2-8-29(17)30/h4-8,13,17H,2-3,9-12H2,1H3,(H,24,25,26)
InChIKeyZIBDAKDFEOJEJN-UHFFFAOYSA-N
XLogP3.29
TPSA79.59 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

5-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-(2,2,2-trifluoroethyl)pyrrole-3-carboxylic acid
CID 87559688
tert-butyl 8-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-1-oxo-4,5-dihydro-3H-2-benzazepine-2-carboxylate
CID 175573749
8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydro-2H-pyrazolo[4,3-h]quinazoline-3-carboxylic acid
CID 123342735
tert-butyl 2-[2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-4-oxo-1-(2,2,2-trifluoroethyl)-6,7-dihydropyrrolo[3,2-c]pyridine-5-carboxylate
CID 86665145
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 59454307
potassium 1-methyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylate
CID 68668478
ethane;methane;N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]acetamide
CID 143697670
tert-butyl 5-[5-cyano-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3-oxo-7,7a-dihydro-1H-isoindole-2-carboxylate
CID 171062785
9-ethynyl-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-5,6-dihydrothieno[3,4-h]quinazoline-7-carboxamide
CID 171457481
1-(2-hydroxyethyl)-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxylic acid
CID 59454366
6-[5-chloro-2-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]pyrimidin-4-yl]-3,3-dimethyl-2H-isoindol-1-one
CID 175567500
1-ethyl-8-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)anilino]-4,5-dihydropyrazolo[4,5-h]quinazoline-3-carboxamide
CID 56664839

Frequently Asked Questions

What is the IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine?
The IUPAC name of N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine (CID 175567930) is N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine.
What is the SMILES notation for N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine?
The canonical SMILES for N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine is CN1CCN(c2ccc(OC(F)(F)F)c(Nc3nccc(C4CCC=[N+]4[O-])n3)c2)CC1.
What is the InChIKey of N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine?
The InChIKey is ZIBDAKDFEOJEJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23F3N6O2/c1-27-9-11-28(12-10-27)14-4-5-18(31-20(21,22)23)16(13-14)26-19-24-7-6-15(25-19)17-3-2-8-29(17)30/h4-8,13,17H,2-3,9-12H2,1H3,(H,24,25,26).
What are the key properties of N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine?
N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine has a molecular weight of 436.44 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(4-methylpiperazin-1-yl)-2-(trifluoromethoxy)phenyl]-4-(1-oxido-3,4-dihydro-2H-pyrrol-1-ium-2-yl)pyrimidin-2-amine is sourced from PubChem (CID 175567930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).