(2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C35H40ClN5O3 — CID 90835577

About (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 90835577) has the molecular formula C35H40ClN5O3 and a molecular weight of 614.19 g/mol. Its IUPAC name is (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 90835577
• Molecular Formula: C35H40ClN5O3
• Molecular Weight: 614.19 g/mol
• Exact Mass: 613.28
• IUPAC Name: (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: Cc1cc(C)c(OC(=O)N(Cc2cccc(Cl)c2)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c(C)c1
• InChI: InChI=1S/C35H40ClN5O3/c1-25-20-26(2)33(27(3)21-25)44-35(42)41(24-28-10-7-11-29(36)22-28)32-14-15-37-34(39-32)38-30-12-8-13-31(23-30)43-19-9-18-40-16-5-4-6-17-40/h7-8,10-15,20-23H,4-6,9,16-19,24H2,1-3H3,(H,37,38,39)
• InChIKey: NCCPTPALVFFIRA-UHFFFAOYSA-N
• XLogP: 8.26
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.19
LogP ≤ 5	8.26
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 90835577) is (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is Cc1cc(C)c(OC(=O)N(Cc2cccc(Cl)c2)c2ccnc(Nc3cccc(OCCCN4CCCCC4)c3)n2)c(C)c1.

What is the InChIKey of (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is NCCPTPALVFFIRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40ClN5O3/c1-25-20-26(2)33(27(3)21-25)44-35(42)41(24-28-10-7-11-29(36)22-28)32-14-15-37-34(39-32)38-30-12-8-13-31(23-30)43-19-9-18-40-16-5-4-6-17-40/h7-8,10-15,20-23H,4-6,9,16-19,24H2,1-3H3,(H,37,38,39).

What are the key properties of (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

(2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 614.19 g/mol, XLogP of 8.26, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4,6-trimethylphenyl) N-[(3-chlorophenyl)methyl]-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 90835577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).