2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide

C19H19Cl2N5OS — CID 122325148

About 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide

2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide (PubChem CID 122325148) has the molecular formula C19H19Cl2N5OS and a molecular weight of 436.37 g/mol. Its IUPAC name is 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide
• PubChem CID: 122325148
• Molecular Formula: C19H19Cl2N5OS
• Molecular Weight: 436.37 g/mol
• Exact Mass: 435.07
• IUPAC Name: 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide
• SMILES: Cc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc(Cl)sc3Cl)n2)cc1
• InChI: InChI=1S/C19H19Cl2N5OS/c1-11-3-5-13(6-4-11)25-16-9-12(2)24-19(26-16)23-8-7-22-18(27)14-10-15(20)28-17(14)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,27)(H2,23,24,25,26)
• InChIKey: GUKIIGJDRKMXHV-UHFFFAOYSA-N
• XLogP: 5.05
• TPSA: 78.94 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.37
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide?

The IUPAC name of 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide (CID 122325148) is 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide.

What is the SMILES notation for 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide?

The canonical SMILES for 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide is Cc1ccc(Nc2cc(C)nc(NCCNC(=O)c3cc(Cl)sc3Cl)n2)cc1.

What is the InChIKey of 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide?

The InChIKey is GUKIIGJDRKMXHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N5OS/c1-11-3-5-13(6-4-11)25-16-9-12(2)24-19(26-16)23-8-7-22-18(27)14-10-15(20)28-17(14)21/h3-6,9-10H,7-8H2,1-2H3,(H,22,27)(H2,23,24,25,26).

What are the key properties of 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide?

2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide has a molecular weight of 436.37 g/mol, XLogP of 5.05, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,5-dichloro-N-[2-[[4-methyl-6-(4-methylanilino)pyrimidin-2-yl]amino]ethyl]thiophene-3-carboxamide is sourced from PubChem (CID 122325148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).