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

C34H40N6O5 — CID 11353998

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

(2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (PubChem CID 11353998) has the molecular formula C34H40N6O5 and a molecular weight of 612.73 g/mol. Its IUPAC name is (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11353998
• Molecular Formula: C34H40N6O5
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.31
• IUPAC Name: (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1cc(Nc2nccc(N(C(=O)Oc3ccccc3OC)c3c(C)cccc3C)n2)ccc1OCCN1CCN(C)CC1
• InChI: InChI=1S/C34H40N6O5/c1-24-9-8-10-25(2)32(24)40(34(41)45-29-12-7-6-11-27(29)42-4)31-15-16-35-33(37-31)36-26-13-14-28(30(23-26)43-5)44-22-21-39-19-17-38(3)18-20-39/h6-16,23H,17-22H2,1-5H3,(H,35,36,37)
• InChIKey: SLSFPYOHFKTXIW-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate (CID 11353998) is (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is COc1cc(Nc2nccc(N(C(=O)Oc3ccccc3OC)c3c(C)cccc3C)n2)ccc1OCCN1CCN(C)CC1.

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

The InChIKey is SLSFPYOHFKTXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O5/c1-24-9-8-10-25(2)32(24)40(34(41)45-29-12-7-6-11-27(29)42-4)31-15-16-35-33(37-31)36-26-13-14-28(30(23-26)43-5)44-22-21-39-19-17-38(3)18-20-39/h6-16,23H,17-22H2,1-5H3,(H,35,36,37).

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

(2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate has a molecular weight of 612.73 g/mol, XLogP of 5.82, 11 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2-methoxyphenyl) N-(2,6-dimethylphenyl)-N-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11353998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).