(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

C34H40N6O6 — CID 11843009

About (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (PubChem CID 11843009) has the molecular formula C34H40N6O6 and a molecular weight of 628.73 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• PubChem CID: 11843009
• Molecular Formula: C34H40N6O6
• Molecular Weight: 628.73 g/mol
• Exact Mass: 628.30
• IUPAC Name: (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C34H40N6O6/c1-22-9-8-10-23(2)32(22)46-34(41)40(26-12-11-25(42-4)21-27(26)43-5)30-13-14-35-33(37-30)36-24-19-28(44-6)31(29(20-24)45-7)39-17-15-38(3)16-18-39/h8-14,19-21H,15-18H2,1-7H3,(H,35,36,37)
• InChIKey: QQVSOFKHHODIKB-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 110.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	628.73
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate (CID 11843009) is (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate.

What is the SMILES notation for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The canonical SMILES for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3cc(OC)c(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1.

What is the InChIKey of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

The InChIKey is QQVSOFKHHODIKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H40N6O6/c1-22-9-8-10-23(2)32(22)46-34(41)40(26-12-11-25(42-4)21-27(26)43-5)30-13-14-35-33(37-30)36-24-19-28(44-6)31(29(20-24)45-7)39-17-15-38(3)16-18-39/h8-14,19-21H,15-18H2,1-7H3,(H,35,36,37).

What are the key properties of (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate?

(2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate has a molecular weight of 628.73 g/mol, XLogP of 5.96, 10 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[2-[3,5-dimethoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]-N-(2,4-dimethoxyphenyl)carbamate is sourced from PubChem (CID 11843009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).