(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

C27H34N6O5 — CID 154456184

About (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 154456184) has the molecular formula C27H34N6O5 and a molecular weight of 522.61 g/mol. Its IUPAC name is (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 154456184
• Molecular Formula: C27H34N6O5
• Molecular Weight: 522.61 g/mol
• Exact Mass: 522.26
• IUPAC Name: (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: CCOc1ccccc1N(C(=O)O)c1ccnc(Nc2ccc(OCCN3CCN(C)CC3)c(OC)c2)n1
• InChI: InChI=1S/C27H34N6O5/c1-4-37-22-8-6-5-7-21(22)33(27(34)35)25-11-12-28-26(30-25)29-20-9-10-23(24(19-20)36-3)38-18-17-32-15-13-31(2)14-16-32/h5-12,19H,4,13-18H2,1-3H3,(H,34,35)(H,28,29,30)
• InChIKey: PRLDRQYMCQABEU-UHFFFAOYSA-N
• XLogP: 4.07
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	522.61
LogP ≤ 5	4.07
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 154456184) is (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is CCOc1ccccc1N(C(=O)O)c1ccnc(Nc2ccc(OCCN3CCN(C)CC3)c(OC)c2)n1.

What is the InChIKey of (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is PRLDRQYMCQABEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N6O5/c1-4-37-22-8-6-5-7-21(22)33(27(34)35)25-11-12-28-26(30-25)29-20-9-10-23(24(19-20)36-3)38-18-17-32-15-13-31(2)14-16-32/h5-12,19H,4,13-18H2,1-3H3,(H,34,35)(H,28,29,30).

What are the key properties of (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

(2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 522.61 g/mol, XLogP of 4.07, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2-ethoxyphenyl)-[2-[3-methoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 154456184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).