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

C31H34N6O3 — CID 11844764

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

(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (PubChem CID 11844764) has the molecular formula C31H34N6O3 and a molecular weight of 538.65 g/mol. Its IUPAC name is (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• PubChem CID: 11844764
• Molecular Formula: C31H34N6O3
• Molecular Weight: 538.65 g/mol
• Exact Mass: 538.27
• IUPAC Name: (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate
• SMILES: COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1
• InChI: InChI=1S/C31H34N6O3/c1-22-8-7-9-23(2)29(22)40-31(38)37(26-10-5-6-11-27(26)39-4)28-16-17-32-30(34-28)33-24-12-14-25(15-13-24)36-20-18-35(3)19-21-36/h5-17H,18-21H2,1-4H3,(H,32,33,34)
• InChIKey: HKVXJSFCIOPEBO-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 83.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.65
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

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-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate?

The IUPAC name of (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate (CID 11844764) is (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate.

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

The canonical SMILES for (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is COc1ccccc1N(C(=O)Oc1c(C)cccc1C)c1ccnc(Nc2ccc(N3CCN(C)CC3)cc2)n1.

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

The InChIKey is HKVXJSFCIOPEBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H34N6O3/c1-22-8-7-9-23(2)29(22)40-31(38)37(26-10-5-6-11-27(26)39-4)28-16-17-32-30(34-28)33-24-12-14-25(15-13-24)36-20-18-35(3)19-21-36/h5-17H,18-21H2,1-4H3,(H,32,33,34).

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

(2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate has a molecular weight of 538.65 g/mol, XLogP of 5.93, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2,6-dimethylphenyl) N-(2-methoxyphenyl)-N-[2-[4-(4-methylpiperazin-1-yl)anilino]pyrimidin-4-yl]carbamate is sourced from PubChem (CID 11844764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).