N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

C22H18F3N5O3 — CID 174161231

IUPACN-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESC(=N/Nc1ncccn1)\c1c[nH]c2cccc(OCc3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N5O.C2HF3O2/c1-2-6-15(7-3-1)14-26-18-9-4-8-17-19(18)16(12-23-17)13-24-25-20-21-10-5-11-22-20;3-2(4,5)1(6)7/h1-13,23H,14H2,(H,21,22,25);(H,6,7)/b24-13+;
InChIKeyXIMMXTNGBAZGPY-KEJAMGHHSA-N
MW457.41 g/mol
LogP4.62
Rot. Bonds6

About N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid

N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (PubChem CID 174161231) has the molecular formula C22H18F3N5O3 and a molecular weight of 457.41 g/mol. Its IUPAC name is N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound NameN-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
PubChem CID174161231
Molecular FormulaC22H18F3N5O3
Molecular Weight457.41 g/mol
Exact Mass457.14
IUPAC NameN-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid
SMILESC(=N/Nc1ncccn1)\c1c[nH]c2cccc(OCc3ccccc3)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C20H17N5O.C2HF3O2/c1-2-6-15(7-3-1)14-26-18-9-4-8-17-19(18)16(12-23-17)13-24-25-20-21-10-5-11-22-20;3-2(4,5)1(6)7/h1-13,23H,14H2,(H,21,22,25);(H,6,7)/b24-13+;
InChIKeyXIMMXTNGBAZGPY-KEJAMGHHSA-N
XLogP4.62
TPSA112.49 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.41
LogP ≤ 54.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

4-methoxy-N-[(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]aniline
CID 174201538
2-oxo-2-(4-phenylmethoxy-1H-indol-3-yl)acetyl chloride
CID 144992404
1-(4-phenylmethoxy-1H-indol-3-yl)ethanone
CID 158905078
2-(4-phenylmethoxy-1H-indol-3-yl)ethyl N-(2,2,2-trifluoroethyl)carbamate
CID 166732587
N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]aniline
CID 110337114
methyl (E)-3-(4-methoxy-1H-indol-3-yl)-2-(phenylmethoxycarbonylamino)prop-2-enoate
CID 70929343
N-(4-fluorophenyl)-N'-[(Z)-(2-phenylmethoxyphenyl)methylideneamino]oxamide
CID 6263424
6-[2-[(2-phenylmethoxyphenyl)methylidene]hydrazinyl]-1H-pyrimidin-2-one
CID 1391139
4-phenylmethoxy-1H-indole-3-carbonitrile
CID 12798006
4-fluoro-N-[(5-phenylmethoxy-1H-pyrrolo[2,3-c]pyridin-3-yl)methylideneamino]benzamide
CID 135455753
N-[(Z)-(5-bromo-1H-indol-3-yl)methylideneamino]-2-phenylmethoxybenzamide
CID 136865247
N,N'-bis[(Z)-(2-phenylmethoxyphenyl)methylideneamino]heptanediamide
CID 6089663

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid (CID 174161231) is N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is C(=N/Nc1ncccn1)\c1c[nH]c2cccc(OCc3ccccc3)c12.O=C(O)C(F)(F)F.
What is the InChIKey of N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
The InChIKey is XIMMXTNGBAZGPY-KEJAMGHHSA-N. The full InChI is InChI=1S/C20H17N5O.C2HF3O2/c1-2-6-15(7-3-1)14-26-18-9-4-8-17-19(18)16(12-23-17)13-24-25-20-21-10-5-11-22-20;3-2(4,5)1(6)7/h1-13,23H,14H2,(H,21,22,25);(H,6,7)/b24-13+;.
What are the key properties of N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid?
N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid has a molecular weight of 457.41 g/mol, XLogP of 4.62, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(4-phenylmethoxy-1H-indol-3-yl)methylideneamino]pyrimidin-2-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 174161231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).