6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

C20H18ClN5O2S — CID 19150825

About 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine

6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (PubChem CID 19150825) has the molecular formula C20H18ClN5O2S and a molecular weight of 427.92 g/mol. Its IUPAC name is 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

Molecular Properties

• Compound Name: 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
• PubChem CID: 19150825
• Molecular Formula: C20H18ClN5O2S
• Molecular Weight: 427.92 g/mol
• Exact Mass: 427.09
• IUPAC Name: 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine
• SMILES: COc1ccc2nc(Nc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3N)sc2c1
• InChI: InChI=1S/C20H18ClN5O2S/c1-10-6-13(7-11(2)16(10)21)28-19-17(22)18(23-9-24-19)26-20-25-14-5-4-12(27-3)8-15(14)29-20/h4-9H,22H2,1-3H3,(H,23,24,25,26)
• InChIKey: WAXOBWDSJSKJSZ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 95.18 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	427.92
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

The IUPAC name of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine (CID 19150825) is 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine.

What is the SMILES notation for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

The canonical SMILES for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is COc1ccc2nc(Nc3ncnc(Oc4cc(C)c(Cl)c(C)c4)c3N)sc2c1.

What is the InChIKey of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

The InChIKey is WAXOBWDSJSKJSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN5O2S/c1-10-6-13(7-11(2)16(10)21)28-19-17(22)18(23-9-24-19)26-20-25-14-5-4-12(27-3)8-15(14)29-20/h4-9H,22H2,1-3H3,(H,23,24,25,26).

What are the key properties of 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine?

6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine has a molecular weight of 427.92 g/mol, XLogP of 5.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(4-chloro-3,5-dimethylphenoxy)-4-N-(6-methoxy-1,3-benzothiazol-2-yl)pyrimidine-4,5-diamine is sourced from PubChem (CID 19150825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).