4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine

C21H18ClN5OS — CID 46943514

IUPAC4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESNC(Cc1ccc(Cl)cc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1
InChIInChI=1S/C21H18ClN5OS/c22-15-8-6-14(7-9-15)10-17(23)18-12-29-21(26-18)27-19-11-20(25-13-24-19)28-16-4-2-1-3-5-16/h1-9,11-13,17H,10,23H2,(H,24,25,26,27)
InChIKeyWHNYKUZKGXEVTK-UHFFFAOYSA-N
MW423.93 g/mol
LogP5.36
Rot. Bonds7

About 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine

4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine (PubChem CID 46943514) has the molecular formula C21H18ClN5OS and a molecular weight of 423.93 g/mol. Its IUPAC name is 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine.

Molecular Properties

Compound Name4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine
PubChem CID46943514
Molecular FormulaC21H18ClN5OS
Molecular Weight423.93 g/mol
Exact Mass423.09
IUPAC Name4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine
SMILESNC(Cc1ccc(Cl)cc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1
InChIInChI=1S/C21H18ClN5OS/c22-15-8-6-14(7-9-15)10-17(23)18-12-29-21(26-18)27-19-11-20(25-13-24-19)28-16-4-2-1-3-5-16/h1-9,11-13,17H,10,23H2,(H,24,25,26,27)
InChIKeyWHNYKUZKGXEVTK-UHFFFAOYSA-N
XLogP5.36
TPSA85.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500423.93
LogP ≤ 55.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
The IUPAC name of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine (CID 46943514) is 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine.
What is the SMILES notation for 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
The canonical SMILES for 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine is NC(Cc1ccc(Cl)cc1)c1csc(Nc2cc(Oc3ccccc3)ncn2)n1.
What is the InChIKey of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
The InChIKey is WHNYKUZKGXEVTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5OS/c22-15-8-6-14(7-9-15)10-17(23)18-12-29-21(26-18)27-19-11-20(25-13-24-19)28-16-4-2-1-3-5-16/h1-9,11-13,17H,10,23H2,(H,24,25,26,27).
What are the key properties of 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine?
4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine has a molecular weight of 423.93 g/mol, XLogP of 5.36, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-amino-2-(4-chlorophenyl)ethyl]-N-(6-phenoxypyrimidin-4-yl)-1,3-thiazol-2-amine is sourced from PubChem (CID 46943514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).