N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide

C35H42N6O3 — CID 69066864

About N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide

N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide (PubChem CID 69066864) has the molecular formula C35H42N6O3 and a molecular weight of 594.76 g/mol. Its IUPAC name is N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
• PubChem CID: 69066864
• Molecular Formula: C35H42N6O3
• Molecular Weight: 594.76 g/mol
• Exact Mass: 594.33
• IUPAC Name: N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide
• SMILES: CCOc1ccccc1Oc1nc(Nc2ccc(CCN3CCN(C)C(C)C3)cc2)ncc1C(=O)Nc1c(C)cccc1C
• InChI: InChI=1S/C35H42N6O3/c1-6-43-30-12-7-8-13-31(30)44-34-29(33(42)38-32-24(2)10-9-11-25(32)3)22-36-35(39-34)37-28-16-14-27(15-17-28)18-19-41-21-20-40(5)26(4)23-41/h7-17,22,26H,6,18-21,23H2,1-5H3,(H,38,42)(H,36,37,39)
• InChIKey: DWXDCCGOELZWEJ-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 91.85 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	594.76
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?

The IUPAC name of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide (CID 69066864) is N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide.

What is the SMILES notation for N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?

The canonical SMILES for N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide is CCOc1ccccc1Oc1nc(Nc2ccc(CCN3CCN(C)C(C)C3)cc2)ncc1C(=O)Nc1c(C)cccc1C.

What is the InChIKey of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?

The InChIKey is DWXDCCGOELZWEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N6O3/c1-6-43-30-12-7-8-13-31(30)44-34-29(33(42)38-32-24(2)10-9-11-25(32)3)22-36-35(39-34)37-28-16-14-27(15-17-28)18-19-41-21-20-40(5)26(4)23-41/h7-17,22,26H,6,18-21,23H2,1-5H3,(H,38,42)(H,36,37,39).

What are the key properties of N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide?

N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide has a molecular weight of 594.76 g/mol, XLogP of 6.46, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2,6-dimethylphenyl)-2-[4-[2-(3,4-dimethylpiperazin-1-yl)ethyl]anilino]-4-(2-ethoxyphenoxy)pyrimidine-5-carboxamide is sourced from PubChem (CID 69066864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).