(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol

C27H33ClN4O — CID 93226093

About (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol

(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol (PubChem CID 93226093) has the molecular formula C27H33ClN4O and a molecular weight of 465.04 g/mol. Its IUPAC name is (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
• PubChem CID: 93226093
• Molecular Formula: C27H33ClN4O
• Molecular Weight: 465.04 g/mol
• Exact Mass: 464.23
• IUPAC Name: (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol
• SMILES: Cc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)C(C)C)CC2)c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C27H33ClN4O/c1-19(2)25(33)18-31-13-15-32(16-14-31)27-24(17-21-9-11-23(28)12-10-21)20(3)29-26(30-27)22-7-5-4-6-8-22/h4-12,19,25,33H,13-18H2,1-3H3/t25-/m1/s1
• InChIKey: JSHRFHIWPVFEHS-RUZDIDTESA-N
• XLogP: 4.84
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	465.04
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol?

The IUPAC name of (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol (CID 93226093) is (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol.

What is the SMILES notation for (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol?

The canonical SMILES for (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol is Cc1nc(-c2ccccc2)nc(N2CCN(C[C@@H](O)C(C)C)CC2)c1Cc1ccc(Cl)cc1.

What is the InChIKey of (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol?

The InChIKey is JSHRFHIWPVFEHS-RUZDIDTESA-N. The full InChI is InChI=1S/C27H33ClN4O/c1-19(2)25(33)18-31-13-15-32(16-14-31)27-24(17-21-9-11-23(28)12-10-21)20(3)29-26(30-27)22-7-5-4-6-8-22/h4-12,19,25,33H,13-18H2,1-3H3/t25-/m1/s1.

What are the key properties of (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol?

(2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol has a molecular weight of 465.04 g/mol, XLogP of 4.84, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-methylbutan-2-ol is sourced from PubChem (CID 93226093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).