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

C33H38N6O4 — CID 11842848

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

(2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11842848) has the molecular formula C33H38N6O4 and a molecular weight of 582.71 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11842848
• Molecular Formula: C33H38N6O4
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.30
• IUPAC Name: (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1
• InChI: InChI=1S/C33H38N6O4/c1-23-7-6-8-24(2)31(23)43-33(40)39(22-25-21-28(41-4)13-14-29(25)42-5)30-15-16-34-32(36-30)35-26-9-11-27(12-10-26)38-19-17-37(3)18-20-38/h6-16,21H,17-20,22H2,1-5H3,(H,34,35,36)
• InChIKey: FLTPRNZPNFKVEK-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 92.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 11842848) is (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccc(OC)c(CN(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)cc3)n2)c1.

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

The InChIKey is FLTPRNZPNFKVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O4/c1-23-7-6-8-24(2)31(23)43-33(40)39(22-25-21-28(41-4)13-14-29(25)42-5)30-15-16-34-32(36-30)35-26-9-11-27(12-10-26)38-19-17-37(3)18-20-38/h6-16,21H,17-20,22H2,1-5H3,(H,34,35,36).

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

(2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 582.71 g/mol, XLogP of 5.81, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-[(2,5-dimethoxyphenyl)methyl]-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11842848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).