N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate

C19H17N5O5PS-3 — CID 19811563

IUPACN-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate
SMILESO=P([O-])([O-])[O-].c1cc(Nc2nccc(-c3cccs3)n2)cc(OCCn2ccnc2)c1
InChIInChI=1S/C19H17N5OS.H3O4P/c1-3-15(13-16(4-1)25-11-10-24-9-8-20-14-24)22-19-21-7-6-17(23-19)18-5-2-12-26-18;1-5(2,3)4/h1-9,12-14H,10-11H2,(H,21,22,23);(H3,1,2,3,4)/p-3
InChIKeyKGGPJQXYNSXCQC-UHFFFAOYSA-K
MW458.42 g/mol
LogP1.40
Rot. Bonds7

About N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate

N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate (PubChem CID 19811563) has the molecular formula C19H17N5O5PS-3 and a molecular weight of 458.42 g/mol. Its IUPAC name is N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate.

Molecular Properties

Compound NameN-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate
PubChem CID19811563
Molecular FormulaC19H17N5O5PS-3
Molecular Weight458.42 g/mol
Exact Mass458.07
IUPAC NameN-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate
SMILESO=P([O-])([O-])[O-].c1cc(Nc2nccc(-c3cccs3)n2)cc(OCCn2ccnc2)c1
InChIInChI=1S/C19H17N5OS.H3O4P/c1-3-15(13-16(4-1)25-11-10-24-9-8-20-14-24)22-19-21-7-6-17(23-19)18-5-2-12-26-18;1-5(2,3)4/h1-9,12-14H,10-11H2,(H,21,22,23);(H3,1,2,3,4)/p-3
InChIKeyKGGPJQXYNSXCQC-UHFFFAOYSA-K
XLogP1.40
TPSA151.11 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500458.42
LogP ≤ 51.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate?
The IUPAC name of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate (CID 19811563) is N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate.
What is the SMILES notation for N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate?
The canonical SMILES for N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate is O=P([O-])([O-])[O-].c1cc(Nc2nccc(-c3cccs3)n2)cc(OCCn2ccnc2)c1.
What is the InChIKey of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate?
The InChIKey is KGGPJQXYNSXCQC-UHFFFAOYSA-K. The full InChI is InChI=1S/C19H17N5OS.H3O4P/c1-3-15(13-16(4-1)25-11-10-24-9-8-20-14-24)22-19-21-7-6-17(23-19)18-5-2-12-26-18;1-5(2,3)4/h1-9,12-14H,10-11H2,(H,21,22,23);(H3,1,2,3,4)/p-3.
What are the key properties of N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate?
N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate has a molecular weight of 458.42 g/mol, XLogP of 1.40, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-imidazol-1-ylethoxy)phenyl]-4-thiophen-2-ylpyrimidin-2-amine phosphate is sourced from PubChem (CID 19811563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).