N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine

C24H24F3N5O — CID 91412395

IUPACN,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine
SMILESC/C(=N\c1cccc(C(F)(F)F)c1)N1CCc2cc(Oc3cc(CN(C)C)ncn3)ccc21
InChIInChI=1S/C24H24F3N5O/c1-16(30-19-6-4-5-18(12-19)24(25,26)27)32-10-9-17-11-21(7-8-22(17)32)33-23-13-20(14-31(2)3)28-15-29-23/h4-8,11-13,15H,9-10,14H2,1-3H3/b30-16+
InChIKeyLACYPNZFHRCFAS-OKCVXOCRSA-N
MW455.48 g/mol
LogP5.46
Rot. Bonds5

About N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine

N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine (PubChem CID 91412395) has the molecular formula C24H24F3N5O and a molecular weight of 455.48 g/mol. Its IUPAC name is N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine.

Molecular Properties

Compound NameN,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine
PubChem CID91412395
Molecular FormulaC24H24F3N5O
Molecular Weight455.48 g/mol
Exact Mass455.19
IUPAC NameN,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine
SMILESC/C(=N\c1cccc(C(F)(F)F)c1)N1CCc2cc(Oc3cc(CN(C)C)ncn3)ccc21
InChIInChI=1S/C24H24F3N5O/c1-16(30-19-6-4-5-18(12-19)24(25,26)27)32-10-9-17-11-21(7-8-22(17)32)33-23-13-20(14-31(2)3)28-15-29-23/h4-8,11-13,15H,9-10,14H2,1-3H3/b30-16+
InChIKeyLACYPNZFHRCFAS-OKCVXOCRSA-N
XLogP5.46
TPSA53.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.48
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine?
The IUPAC name of N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine (CID 91412395) is N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine.
What is the SMILES notation for N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine?
The canonical SMILES for N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine is C/C(=N\c1cccc(C(F)(F)F)c1)N1CCc2cc(Oc3cc(CN(C)C)ncn3)ccc21.
What is the InChIKey of N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine?
The InChIKey is LACYPNZFHRCFAS-OKCVXOCRSA-N. The full InChI is InChI=1S/C24H24F3N5O/c1-16(30-19-6-4-5-18(12-19)24(25,26)27)32-10-9-17-11-21(7-8-22(17)32)33-23-13-20(14-31(2)3)28-15-29-23/h4-8,11-13,15H,9-10,14H2,1-3H3/b30-16+.
What are the key properties of N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine?
N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine has a molecular weight of 455.48 g/mol, XLogP of 5.46, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-1-[6-[[1-[C-methyl-N-[3-(trifluoromethyl)phenyl]carbonimidoyl]-2,3-dihydroindol-5-yl]oxy]pyrimidin-4-yl]methanamine is sourced from PubChem (CID 91412395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).