6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine

C21H26ClN5OS — CID 56949497

About 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine

6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine (PubChem CID 56949497) has the molecular formula C21H26ClN5OS and a molecular weight of 431.99 g/mol. Its IUPAC name is 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
• PubChem CID: 56949497
• Molecular Formula: C21H26ClN5OS
• Molecular Weight: 431.99 g/mol
• Exact Mass: 431.15
• IUPAC Name: 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine
• SMILES: Cc1nc(C)c(CNc2nc(OCCc3ccc(N(C)C)cc3)nc(Cl)c2C)s1
• InChI: InChI=1S/C21H26ClN5OS/c1-13-19(22)25-21(26-20(13)23-12-18-14(2)24-15(3)29-18)28-11-10-16-6-8-17(9-7-16)27(4)5/h6-9H,10-12H2,1-5H3,(H,23,25,26)
• InChIKey: PPFMAWNFRCTEKX-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 63.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	431.99
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine?

The IUPAC name of 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine (CID 56949497) is 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine.

What is the SMILES notation for 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine?

The canonical SMILES for 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine is Cc1nc(C)c(CNc2nc(OCCc3ccc(N(C)C)cc3)nc(Cl)c2C)s1.

What is the InChIKey of 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine?

The InChIKey is PPFMAWNFRCTEKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26ClN5OS/c1-13-19(22)25-21(26-20(13)23-12-18-14(2)24-15(3)29-18)28-11-10-16-6-8-17(9-7-16)27(4)5/h6-9H,10-12H2,1-5H3,(H,23,25,26).

What are the key properties of 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine?

6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine has a molecular weight of 431.99 g/mol, XLogP of 4.81, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-chloro-2-[2-[4-(dimethylamino)phenyl]ethoxy]-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-5-methylpyrimidin-4-amine is sourced from PubChem (CID 56949497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).