1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol

C27H33ClN4O2 — CID 42844418

About 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol

1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol (PubChem CID 42844418) has the molecular formula C27H33ClN4O2 and a molecular weight of 481.04 g/mol. Its IUPAC name is 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

Molecular Properties

• Compound Name: 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
• PubChem CID: 42844418
• Molecular Formula: C27H33ClN4O2
• Molecular Weight: 481.04 g/mol
• Exact Mass: 480.23
• IUPAC Name: 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol
• SMILES: Cc1cccc(Cc2c(C)nc(C)nc2N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)c1
• InChI: InChI=1S/C27H33ClN4O2/c1-19-5-4-6-22(15-19)16-26-20(2)29-21(3)30-27(26)32-13-11-31(12-14-32)17-24(33)18-34-25-9-7-23(28)8-10-25/h4-10,15,24,33H,11-14,16-18H2,1-3H3
• InChIKey: XURZIASVHPRALK-UHFFFAOYSA-N
• XLogP: 4.21
• TPSA: 61.72 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	481.04
LogP ≤ 5	4.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?

The IUPAC name of 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol (CID 42844418) is 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol.

What is the SMILES notation for 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?

The canonical SMILES for 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol is Cc1cccc(Cc2c(C)nc(C)nc2N2CCN(CC(O)COc3ccc(Cl)cc3)CC2)c1.

What is the InChIKey of 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?

The InChIKey is XURZIASVHPRALK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33ClN4O2/c1-19-5-4-6-22(15-19)16-26-20(2)29-21(3)30-27(26)32-13-11-31(12-14-32)17-24(33)18-34-25-9-7-23(28)8-10-25/h4-10,15,24,33H,11-14,16-18H2,1-3H3.

What are the key properties of 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol?

1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol has a molecular weight of 481.04 g/mol, XLogP of 4.21, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(4-chlorophenoxy)-3-[4-[2,6-dimethyl-5-[(3-methylphenyl)methyl]pyrimidin-4-yl]piperazin-1-yl]propan-2-ol is sourced from PubChem (CID 42844418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).