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

C33H38N6O5 — CID 11844486

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844486) has the molecular formula C33H38N6O5 and a molecular weight of 598.70 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11844486
• Molecular Formula: C33H38N6O5
• Molecular Weight: 598.70 g/mol
• Exact Mass: 598.29
• IUPAC Name: (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1
• InChI: InChI=1S/C33H38N6O5/c1-22-8-7-9-23(2)31(22)44-33(40)39(27-13-11-25(41-4)21-29(27)43-6)30-14-15-34-32(36-30)35-24-10-12-26(28(20-24)42-5)38-18-16-37(3)17-19-38/h7-15,20-21H,16-19H2,1-6H3,(H,34,35,36)
• InChIKey: KPQJQFYLUIIHKC-UHFFFAOYSA-N
• XLogP: 5.95
• TPSA: 101.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.70
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

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-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 11844486) is (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccc(N(C(=O)Oc2c(C)cccc2C)c2ccnc(Nc3ccc(N4CCN(C)CC4)c(OC)c3)n2)c(OC)c1.

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

The InChIKey is KPQJQFYLUIIHKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H38N6O5/c1-22-8-7-9-23(2)31(22)44-33(40)39(27-13-11-25(41-4)21-29(27)43-6)30-14-15-34-32(36-30)35-24-10-12-26(28(20-24)42-5)38-18-16-37(3)17-19-38/h7-15,20-21H,16-19H2,1-6H3,(H,34,35,36).

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

(2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 598.70 g/mol, XLogP of 5.95, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(2,4-dimethoxyphenyl)-N-[2-[3-methoxy-4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).