(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

C23H23ClFN5O2 — CID 93292167

About (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide

(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (PubChem CID 93292167) has the molecular formula C23H23ClFN5O2 and a molecular weight of 455.92 g/mol. Its IUPAC name is (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

Molecular Properties

• Compound Name: (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• PubChem CID: 93292167
• Molecular Formula: C23H23ClFN5O2
• Molecular Weight: 455.92 g/mol
• Exact Mass: 455.15
• IUPAC Name: (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide
• SMILES: Cc1cc(F)ccc1Oc1cc(N2CCN(C(=O)Nc3ccc(Cl)cc3)[C@@H](C)C2)ncn1
• InChI: InChI=1S/C23H23ClFN5O2/c1-15-11-18(25)5-8-20(15)32-22-12-21(26-14-27-22)29-9-10-30(16(2)13-29)23(31)28-19-6-3-17(24)4-7-19/h3-8,11-12,14,16H,9-10,13H2,1-2H3,(H,28,31)/t16-/m0/s1
• InChIKey: BCDAHKTWCMFFIZ-INIZCTEOSA-N
• XLogP: 5.11
• TPSA: 70.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.92
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The IUPAC name of (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide (CID 93292167) is (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide.

What is the SMILES notation for (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The canonical SMILES for (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is Cc1cc(F)ccc1Oc1cc(N2CCN(C(=O)Nc3ccc(Cl)cc3)[C@@H](C)C2)ncn1.

What is the InChIKey of (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

The InChIKey is BCDAHKTWCMFFIZ-INIZCTEOSA-N. The full InChI is InChI=1S/C23H23ClFN5O2/c1-15-11-18(25)5-8-20(15)32-22-12-21(26-14-27-22)29-9-10-30(16(2)13-29)23(31)28-19-6-3-17(24)4-7-19/h3-8,11-12,14,16H,9-10,13H2,1-2H3,(H,28,31)/t16-/m0/s1.

What are the key properties of (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide?

(2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide has a molecular weight of 455.92 g/mol, XLogP of 5.11, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-N-(4-chlorophenyl)-4-[6-(4-fluoro-2-methylphenoxy)pyrimidin-4-yl]-2-methylpiperazine-1-carboxamide is sourced from PubChem (CID 93292167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).