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

C31H33ClN4O — CID 42844354

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

1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol (PubChem CID 42844354) has the molecular formula C31H33ClN4O and a molecular weight of 513.09 g/mol. Its IUPAC name is 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
• PubChem CID: 42844354
• Molecular Formula: C31H33ClN4O
• Molecular Weight: 513.09 g/mol
• Exact Mass: 512.23
• IUPAC Name: 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol
• SMILES: Cc1nc(-c2ccccc2)nc(N2CCN(CC(O)Cc3ccccc3)CC2)c1Cc1ccccc1Cl
• InChI: InChI=1S/C31H33ClN4O/c1-23-28(21-26-14-8-9-15-29(26)32)31(34-30(33-23)25-12-6-3-7-13-25)36-18-16-35(17-19-36)22-27(37)20-24-10-4-2-5-11-24/h2-15,27,37H,16-22H2,1H3
• InChIKey: YQEVFJOLBLEXEJ-UHFFFAOYSA-N
• XLogP: 5.42
• TPSA: 52.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.09
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol (CID 42844354) is 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol.

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

The canonical SMILES for 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol is Cc1nc(-c2ccccc2)nc(N2CCN(CC(O)Cc3ccccc3)CC2)c1Cc1ccccc1Cl.

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

The InChIKey is YQEVFJOLBLEXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33ClN4O/c1-23-28(21-26-14-8-9-15-29(26)32)31(34-30(33-23)25-12-6-3-7-13-25)36-18-16-35(17-19-36)22-27(37)20-24-10-4-2-5-11-24/h2-15,27,37H,16-22H2,1H3.

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

1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol has a molecular weight of 513.09 g/mol, XLogP of 5.42, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(2-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-phenylpropan-2-ol is sourced from PubChem (CID 42844354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).