4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

C32H34Cl2N6O2 — CID 69064349

About 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (PubChem CID 69064349) has the molecular formula C32H34Cl2N6O2 and a molecular weight of 605.57 g/mol. Its IUPAC name is 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

Molecular Properties

• Compound Name: 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• PubChem CID: 69064349
• Molecular Formula: C32H34Cl2N6O2
• Molecular Weight: 605.57 g/mol
• Exact Mass: 604.21
• IUPAC Name: 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide
• SMILES: Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1ccc(Cl)c(Cl)c1
• InChI: InChI=1S/C32H34Cl2N6O2/c1-20(2)39-14-16-40(17-15-39)24-10-8-23(9-11-24)36-32-35-19-26(30(41)37-29-21(3)6-5-7-22(29)4)31(38-32)42-25-12-13-27(33)28(34)18-25/h5-13,18-20H,14-17H2,1-4H3,(H,37,41)(H,35,36,38)
• InChIKey: YXXDMVLRLKVLNJ-UHFFFAOYSA-N
• XLogP: 7.72
• TPSA: 82.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.57
LogP ≤ 5	7.72
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide (CID 69064349) is 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide.

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

The canonical SMILES for 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is Cc1cccc(C)c1NC(=O)c1cnc(Nc2ccc(N3CCN(C(C)C)CC3)cc2)nc1Oc1ccc(Cl)c(Cl)c1.

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

The InChIKey is YXXDMVLRLKVLNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34Cl2N6O2/c1-20(2)39-14-16-40(17-15-39)24-10-8-23(9-11-24)36-32-35-19-26(30(41)37-29-21(3)6-5-7-22(29)4)31(38-32)42-25-12-13-27(33)28(34)18-25/h5-13,18-20H,14-17H2,1-4H3,(H,37,41)(H,35,36,38).

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

4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide has a molecular weight of 605.57 g/mol, XLogP of 7.72, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,4-dichlorophenoxy)-N-(2,6-dimethylphenyl)-2-[4-(4-propan-2-ylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide is sourced from PubChem (CID 69064349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).