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

C30H38ClN5O — CID 46029580

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

1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol (PubChem CID 46029580) has the molecular formula C30H38ClN5O and a molecular weight of 520.12 g/mol. Its IUPAC name is 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
• PubChem CID: 46029580
• Molecular Formula: C30H38ClN5O
• Molecular Weight: 520.12 g/mol
• Exact Mass: 519.28
• IUPAC Name: 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol
• SMILES: Cc1nc(-c2ccccc2)nc(N2CCN(CC(O)CN3CCCCC3)CC2)c1Cc1ccc(Cl)cc1
• InChI: InChI=1S/C30H38ClN5O/c1-23-28(20-24-10-12-26(31)13-11-24)30(33-29(32-23)25-8-4-2-5-9-25)36-18-16-35(17-19-36)22-27(37)21-34-14-6-3-7-15-34/h2,4-5,8-13,27,37H,3,6-7,14-22H2,1H3
• InChIKey: INRMOTAOFGDPAK-UHFFFAOYSA-N
• XLogP: 4.67
• TPSA: 55.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.12
LogP ≤ 5	4.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol (CID 46029580) is 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol.

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

The canonical SMILES for 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol is Cc1nc(-c2ccccc2)nc(N2CCN(CC(O)CN3CCCCC3)CC2)c1Cc1ccc(Cl)cc1.

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

The InChIKey is INRMOTAOFGDPAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38ClN5O/c1-23-28(20-24-10-12-26(31)13-11-24)30(33-29(32-23)25-8-4-2-5-9-25)36-18-16-35(17-19-36)22-27(37)21-34-14-6-3-7-15-34/h2,4-5,8-13,27,37H,3,6-7,14-22H2,1H3.

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

1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol has a molecular weight of 520.12 g/mol, XLogP of 4.67, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[5-[(4-chlorophenyl)methyl]-6-methyl-2-phenylpyrimidin-4-yl]piperazin-1-yl]-3-piperidin-1-ylpropan-2-ol is sourced from PubChem (CID 46029580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).