(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

C36H44N6O6 — CID 11843013

About (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11843013) has the molecular formula C36H44N6O6 and a molecular weight of 656.78 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11843013
• Molecular Formula: C36H44N6O6
• Molecular Weight: 656.78 g/mol
• Exact Mass: 656.33
• IUPAC Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C36H44N6O6/c1-25-9-7-10-26(2)34(25)48-36(43)42(29-13-12-28(44-4)24-31(29)45-5)33-15-16-37-35(39-33)38-27-11-14-30(32(23-27)46-6)47-22-8-17-41-20-18-40(3)19-21-41/h7,9-16,23-24H,8,17-22H2,1-6H3,(H,37,38,39)
• InChIKey: YOVKYZJMWCAPJA-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 110.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 13
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.78
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate (CID 11843013) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(OCCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

The InChIKey is YOVKYZJMWCAPJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O6/c1-25-9-7-10-26(2)34(25)48-36(43)42(29-13-12-28(44-4)24-31(29)45-5)33-15-16-37-35(39-33)38-27-11-14-30(32(23-27)46-6)47-22-8-17-41-20-18-40(3)19-21-41/h7,9-16,23-24H,8,17-22H2,1-6H3,(H,37,38,39).

What are the key properties of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate?

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 656.78 g/mol, XLogP of 6.22, 13 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-[3-(4-methylpiperazin-1-yl)propoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11843013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).