5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine

C21H19ClFN7O2 — CID 146305147

About 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine (PubChem CID 146305147) has the molecular formula C21H19ClFN7O2 and a molecular weight of 455.88 g/mol. Its IUPAC name is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

Molecular Properties

• Compound Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine
• PubChem CID: 146305147
• Molecular Formula: C21H19ClFN7O2
• Molecular Weight: 455.88 g/mol
• Exact Mass: 455.13
• IUPAC Name: 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine
• SMILES: COc1ccc(F)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1
• InChI: InChI=1S/C21H19ClFN7O2/c1-13(11-30-12-26-28-29-30)32-20-7-14(3-5-17(20)22)15-9-24-21(25-10-15)27-18-8-16(23)4-6-19(18)31-2/h3-10,12-13H,11H2,1-2H3,(H,24,25,27)
• InChIKey: PVLFZDYFACCNFY-UHFFFAOYSA-N
• XLogP: 4.14
• TPSA: 99.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.88
LogP ≤ 5	4.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine?

The IUPAC name of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine (CID 146305147) is 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine.

What is the SMILES notation for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine?

The canonical SMILES for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine is COc1ccc(F)cc1Nc1ncc(-c2ccc(Cl)c(OC(C)Cn3cnnn3)c2)cn1.

What is the InChIKey of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine?

The InChIKey is PVLFZDYFACCNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFN7O2/c1-13(11-30-12-26-28-29-30)32-20-7-14(3-5-17(20)22)15-9-24-21(25-10-15)27-18-8-16(23)4-6-19(18)31-2/h3-10,12-13H,11H2,1-2H3,(H,24,25,27).

What are the key properties of 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine?

5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine has a molecular weight of 455.88 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-chloro-3-[1-(tetrazol-1-yl)propan-2-yloxy]phenyl]-N-(5-fluoro-2-methoxyphenyl)pyrimidin-2-amine is sourced from PubChem (CID 146305147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).