3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

C33H41Cl2N5O2 — CID 167091634

About 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (PubChem CID 167091634) has the molecular formula C33H41Cl2N5O2 and a molecular weight of 610.63 g/mol. Its IUPAC name is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

Molecular Properties

• Compound Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• PubChem CID: 167091634
• Molecular Formula: C33H41Cl2N5O2
• Molecular Weight: 610.63 g/mol
• Exact Mass: 609.26
• IUPAC Name: 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile
• SMILES: CC(C)(c1ccc(OCC2C=CNC(N3CCC(C4CCNCC4)CC3)=N2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1
• InChI: InChI=1S/C33H41Cl2N5O2/c1-33(2,27-19-25(21-36)31(30(35)20-27)41-18-12-34)26-3-5-29(6-4-26)42-22-28-9-15-38-32(39-28)40-16-10-24(11-17-40)23-7-13-37-14-8-23/h3-6,9,15,19-20,23-24,28,37H,7-8,10-14,16-18,22H2,1-2H3,(H,38,39)
• InChIKey: SLNFTANIJQLAMS-UHFFFAOYSA-N
• XLogP: 6.09
• TPSA: 81.91 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	610.63
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The IUPAC name of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile (CID 167091634) is 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile.

What is the SMILES notation for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The canonical SMILES for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is CC(C)(c1ccc(OCC2C=CNC(N3CCC(C4CCNCC4)CC3)=N2)cc1)c1cc(Cl)c(OCCCl)c(C#N)c1.

What is the InChIKey of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

The InChIKey is SLNFTANIJQLAMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41Cl2N5O2/c1-33(2,27-19-25(21-36)31(30(35)20-27)41-18-12-34)26-3-5-29(6-4-26)42-22-28-9-15-38-32(39-28)40-16-10-24(11-17-40)23-7-13-37-14-8-23/h3-6,9,15,19-20,23-24,28,37H,7-8,10-14,16-18,22H2,1-2H3,(H,38,39).

What are the key properties of 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile?

3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile has a molecular weight of 610.63 g/mol, XLogP of 6.09, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-2-(2-chloroethoxy)-5-[2-[4-[[2-(4-piperidin-4-ylpiperidin-1-yl)-1,4-dihydropyrimidin-4-yl]methoxy]phenyl]propan-2-yl]benzonitrile is sourced from PubChem (CID 167091634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).