1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea

C26H34N8O3 — CID 163436418

About 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea

1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea (PubChem CID 163436418) has the molecular formula C26H34N8O3 and a molecular weight of 506.61 g/mol. Its IUPAC name is 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea.

Molecular Properties

• Compound Name: 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea
• PubChem CID: 163436418
• Molecular Formula: C26H34N8O3
• Molecular Weight: 506.61 g/mol
• Exact Mass: 506.28
• IUPAC Name: 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea
• SMILES: CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(OC)cc(OC)c4)ncn3)c(N)c2)CC1
• InChI: InChI=1S/C26H34N8O3/c1-5-33-8-10-34(11-9-33)19-6-7-23(22(27)14-19)31-24-16-25(29-17-28-24)32(2)26(35)30-18-12-20(36-3)15-21(13-18)37-4/h6-7,12-17H,5,8-11,27H2,1-4H3,(H,30,35)(H,28,29,31)
• InChIKey: AUWIMCBBRWDTQX-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 121.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.61
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea?

The IUPAC name of 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea (CID 163436418) is 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea.

What is the SMILES notation for 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea?

The canonical SMILES for 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea is CCN1CCN(c2ccc(Nc3cc(N(C)C(=O)Nc4cc(OC)cc(OC)c4)ncn3)c(N)c2)CC1.

What is the InChIKey of 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea?

The InChIKey is AUWIMCBBRWDTQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3/c1-5-33-8-10-34(11-9-33)19-6-7-23(22(27)14-19)31-24-16-25(29-17-28-24)32(2)26(35)30-18-12-20(36-3)15-21(13-18)37-4/h6-7,12-17H,5,8-11,27H2,1-4H3,(H,30,35)(H,28,29,31).

What are the key properties of 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea?

1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea has a molecular weight of 506.61 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[2-amino-4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-3-(3,5-dimethoxyphenyl)-1-methylurea is sourced from PubChem (CID 163436418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).