(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

C28H35ClN6O5 — CID 154456391

About (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid

(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (PubChem CID 154456391) has the molecular formula C28H35ClN6O5 and a molecular weight of 571.08 g/mol. Its IUPAC name is (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

Molecular Properties

• Compound Name: (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• PubChem CID: 154456391
• Molecular Formula: C28H35ClN6O5
• Molecular Weight: 571.08 g/mol
• Exact Mass: 570.24
• IUPAC Name: (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid
• SMILES: COc1cc(Nc2nccc(N(Cc3cc(Cl)ccc3C)C(=O)O)n2)cc(OC)c1OCCN1CCN(C)CC1
• InChI: InChI=1S/C28H35ClN6O5/c1-19-5-6-21(29)15-20(19)18-35(28(36)37)25-7-8-30-27(32-25)31-22-16-23(38-3)26(24(17-22)39-4)40-14-13-34-11-9-33(2)10-12-34/h5-8,15-17H,9-14,18H2,1-4H3,(H,36,37)(H,30,31,32)
• InChIKey: OIKCLBJRZNEPEL-UHFFFAOYSA-N
• XLogP: 4.51
• TPSA: 112.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	571.08
LogP ≤ 5	4.51
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The IUPAC name of (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid (CID 154456391) is (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid.

What is the SMILES notation for (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The canonical SMILES for (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is COc1cc(Nc2nccc(N(Cc3cc(Cl)ccc3C)C(=O)O)n2)cc(OC)c1OCCN1CCN(C)CC1.

What is the InChIKey of (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

The InChIKey is OIKCLBJRZNEPEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35ClN6O5/c1-19-5-6-21(29)15-20(19)18-35(28(36)37)25-7-8-30-27(32-25)31-22-16-23(38-3)26(24(17-22)39-4)40-14-13-34-11-9-33(2)10-12-34/h5-8,15-17H,9-14,18H2,1-4H3,(H,36,37)(H,30,31,32).

What are the key properties of (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid?

(5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid has a molecular weight of 571.08 g/mol, XLogP of 4.51, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (5-chloro-2-methylphenyl)methyl-[2-[3,5-dimethoxy-4-[2-(4-methylpiperazin-1-yl)ethoxy]anilino]pyrimidin-4-yl]carbamic acid is sourced from PubChem (CID 154456391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).