N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine

C23H18FN7S — CID 117078133

About N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine (PubChem CID 117078133) has the molecular formula C23H18FN7S and a molecular weight of 443.51 g/mol. Its IUPAC name is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine.

Molecular Properties

• Compound Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine
• PubChem CID: 117078133
• Molecular Formula: C23H18FN7S
• Molecular Weight: 443.51 g/mol
• Exact Mass: 443.13
• IUPAC Name: N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine
• SMILES: Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5nccs5)c4)n3)cc2)n1
• InChI: InChI=1S/C23H18FN7S/c1-14-27-15(2)31(30-14)20-5-3-19(4-6-20)28-23-26-8-7-21(29-23)16-11-17(13-18(24)12-16)22-25-9-10-32-22/h3-13H,1-2H3,(H,26,28,29)
• InChIKey: XIXPUKKRGHCQLO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 81.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.51
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine?

The IUPAC name of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine (CID 117078133) is N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine.

What is the SMILES notation for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine?

The canonical SMILES for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine is Cc1nc(C)n(-c2ccc(Nc3nccc(-c4cc(F)cc(-c5nccs5)c4)n3)cc2)n1.

What is the InChIKey of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine?

The InChIKey is XIXPUKKRGHCQLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18FN7S/c1-14-27-15(2)31(30-14)20-5-3-19(4-6-20)28-23-26-8-7-21(29-23)16-11-17(13-18(24)12-16)22-25-9-10-32-22/h3-13H,1-2H3,(H,26,28,29).

What are the key properties of N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine?

N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine has a molecular weight of 443.51 g/mol, XLogP of 5.35, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(3,5-dimethyl-1,2,4-triazol-1-yl)phenyl]-4-[3-fluoro-5-(1,3-thiazol-2-yl)phenyl]pyrimidin-2-amine is sourced from PubChem (CID 117078133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).