5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine

C23H22Cl2N6OS — CID 91197868

About 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine

5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine (PubChem CID 91197868) has the molecular formula C23H22Cl2N6OS and a molecular weight of 501.44 g/mol. Its IUPAC name is 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine.

Molecular Properties

• Compound Name: 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
• PubChem CID: 91197868
• Molecular Formula: C23H22Cl2N6OS
• Molecular Weight: 501.44 g/mol
• Exact Mass: 500.10
• IUPAC Name: 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine
• SMILES: CC(C)Oc1cc(Cl)c(-c2cc(CCCc3cnc(N)s3)nc(-c3cnccn3)n2)c(Cl)c1
• InChI: InChI=1S/C23H22Cl2N6OS/c1-13(2)32-15-9-17(24)21(18(25)10-15)19-8-14(4-3-5-16-11-29-23(26)33-16)30-22(31-19)20-12-27-6-7-28-20/h6-13H,3-5H2,1-2H3,(H2,26,29)
• InChIKey: LVSXGRMVQLRXOY-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 99.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.44
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?

The IUPAC name of 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine (CID 91197868) is 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine.

What is the SMILES notation for 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?

The canonical SMILES for 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine is CC(C)Oc1cc(Cl)c(-c2cc(CCCc3cnc(N)s3)nc(-c3cnccn3)n2)c(Cl)c1.

What is the InChIKey of 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?

The InChIKey is LVSXGRMVQLRXOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22Cl2N6OS/c1-13(2)32-15-9-17(24)21(18(25)10-15)19-8-14(4-3-5-16-11-29-23(26)33-16)30-22(31-19)20-12-27-6-7-28-20/h6-13H,3-5H2,1-2H3,(H2,26,29).

What are the key properties of 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine?

5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine has a molecular weight of 501.44 g/mol, XLogP of 5.91, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[3-[6-(2,6-dichloro-4-propan-2-yloxyphenyl)-2-pyrazin-2-ylpyrimidin-4-yl]propyl]-1,3-thiazol-2-amine is sourced from PubChem (CID 91197868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).