(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

C26H29Cl2N5O3 — CID 154456286

About (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate

(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (PubChem CID 154456286) has the molecular formula C26H29Cl2N5O3 and a molecular weight of 530.46 g/mol. Its IUPAC name is (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 154456286
• Molecular Formula: C26H29Cl2N5O3
• Molecular Weight: 530.46 g/mol
• Exact Mass: 529.16
• IUPAC Name: (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate
• SMILES: CN(C(=O)Oc1cc(Cl)cc(Cl)c1)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1
• InChI: InChI=1S/C26H29Cl2N5O3/c1-32(26(34)36-23-16-19(27)15-20(28)17-23)24-9-10-29-25(31-24)30-21-7-5-8-22(18-21)35-14-6-13-33-11-3-2-4-12-33/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,29,30,31)
• InChIKey: HVDPGHJBYNBCMK-UHFFFAOYSA-N
• XLogP: 6.42
• TPSA: 79.82 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.46
LogP ≤ 5	6.42
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 (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate (CID 154456286) is (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is CN(C(=O)Oc1cc(Cl)cc(Cl)c1)c1ccnc(Nc2cccc(OCCCN3CCCCC3)c2)n1.

What is the InChIKey of (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

The InChIKey is HVDPGHJBYNBCMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29Cl2N5O3/c1-32(26(34)36-23-16-19(27)15-20(28)17-23)24-9-10-29-25(31-24)30-21-7-5-8-22(18-21)35-14-6-13-33-11-3-2-4-12-33/h5,7-10,15-18H,2-4,6,11-14H2,1H3,(H,29,30,31).

What are the key properties of (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate?

(3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 530.46 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (3,5-dichlorophenyl) N-methyl-N-[2-[3-(3-piperidin-1-ylpropoxy)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 154456286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).