(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C36H44N6O7 — CID 11844489

About (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 11844489) has the molecular formula C36H44N6O7 and a molecular weight of 672.78 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 11844489
• Molecular Formula: C36H44N6O7
• Molecular Weight: 672.78 g/mol
• Exact Mass: 672.33
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C36H44N6O7/c1-24-9-8-10-25(2)33(24)49-36(43)42(28-12-11-27(44-4)23-29(28)45-5)32-13-14-37-35(39-32)38-26-21-30(46-6)34(31(22-26)47-7)48-20-19-41-17-15-40(3)16-18-41/h8-14,21-23H,15-20H2,1-7H3,(H,37,38,39)
• InChIKey: QRDWGUVCGQETNO-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 119.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	672.78
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 11844489) is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(OCCN4CCN(C)CC4)c(OC)c3)n2)c(OC)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is QRDWGUVCGQETNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44N6O7/c1-24-9-8-10-25(2)33(24)49-36(43)42(28-12-11-27(44-4)23-29(28)45-5)32-13-14-37-35(39-32)38-26-21-30(46-6)34(31(22-26)47-7)48-20-19-41-17-15-40(3)16-18-41/h8-14,21-23H,15-20H2,1-7H3,(H,37,38,39).

What are the key properties of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 672.78 g/mol, XLogP of 5.83, 13 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11844489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).