5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

C23H22ClN5OS — CID 70697187

IUPAC5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccn3)n2)c(Cl)c1
InChIInChI=1S/C23H22ClN5OS/c1-4-30-15-8-9-16(17(24)11-15)19-12-20(21-13-26-23(31-21)27-14(2)3)29-22(28-19)18-7-5-6-10-25-18/h5-14H,4H2,1-3H3,(H,26,27)
InChIKeyUFKYESYAQAUVNW-UHFFFAOYSA-N
MW451.98 g/mol
LogP6.20
Rot. Bonds7

About 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine

5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (PubChem CID 70697187) has the molecular formula C23H22ClN5OS and a molecular weight of 451.98 g/mol. Its IUPAC name is 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.

Molecular Properties

Compound Name5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
PubChem CID70697187
Molecular FormulaC23H22ClN5OS
Molecular Weight451.98 g/mol
Exact Mass451.12
IUPAC Name5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine
SMILESCCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccn3)n2)c(Cl)c1
InChIInChI=1S/C23H22ClN5OS/c1-4-30-15-8-9-16(17(24)11-15)19-12-20(21-13-26-23(31-21)27-14(2)3)29-22(28-19)18-7-5-6-10-25-18/h5-14H,4H2,1-3H3,(H,26,27)
InChIKeyUFKYESYAQAUVNW-UHFFFAOYSA-N
XLogP6.20
TPSA72.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.98
LogP ≤ 56.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The IUPAC name of 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine (CID 70697187) is 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine.
What is the SMILES notation for 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The canonical SMILES for 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is CCOc1ccc(-c2cc(-c3cnc(NC(C)C)s3)nc(-c3ccccn3)n2)c(Cl)c1.
What is the InChIKey of 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
The InChIKey is UFKYESYAQAUVNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN5OS/c1-4-30-15-8-9-16(17(24)11-15)19-12-20(21-13-26-23(31-21)27-14(2)3)29-22(28-19)18-7-5-6-10-25-18/h5-14H,4H2,1-3H3,(H,26,27).
What are the key properties of 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine?
5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine has a molecular weight of 451.98 g/mol, XLogP of 6.20, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[6-(2-chloro-4-ethoxyphenyl)-2-pyridin-2-ylpyrimidin-4-yl]-N-propan-2-yl-1,3-thiazol-2-amine is sourced from PubChem (CID 70697187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).