butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate

C31H35Cl2N5O4S — CID 91410290

About butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate (PubChem CID 91410290) has the molecular formula C31H35Cl2N5O4S and a molecular weight of 644.63 g/mol. Its IUPAC name is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate.

Molecular Properties

• Compound Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
• PubChem CID: 91410290
• Molecular Formula: C31H35Cl2N5O4S
• Molecular Weight: 644.63 g/mol
• Exact Mass: 643.18
• IUPAC Name: butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate
• SMILES: CCCCOC(=O)CN(c1ccc2cc(-c3nccc(N(C)CCN(C)C)n3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1
• InChI: InChI=1S/C31H35Cl2N5O4S/c1-5-6-15-42-30(39)21-38(43(40,41)28-19-25(32)18-26(33)20-28)27-10-9-22-16-24(8-7-23(22)17-27)31-34-12-11-29(35-31)37(4)14-13-36(2)3/h7-12,16-20H,5-6,13-15,21H2,1-4H3
• InChIKey: DMLRRGXHSIQUBZ-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 95.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.63
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate?

The IUPAC name of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate (CID 91410290) is butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate.

What is the SMILES notation for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate?

The canonical SMILES for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate is CCCCOC(=O)CN(c1ccc2cc(-c3nccc(N(C)CCN(C)C)n3)ccc2c1)S(=O)(=O)c1cc(Cl)cc(Cl)c1.

What is the InChIKey of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate?

The InChIKey is DMLRRGXHSIQUBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H35Cl2N5O4S/c1-5-6-15-42-30(39)21-38(43(40,41)28-19-25(32)18-26(33)20-28)27-10-9-22-16-24(8-7-23(22)17-27)31-34-12-11-29(35-31)37(4)14-13-36(2)3/h7-12,16-20H,5-6,13-15,21H2,1-4H3.

What are the key properties of butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate?

butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate has a molecular weight of 644.63 g/mol, XLogP of 6.14, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for butyl 2-[(3,5-dichlorophenyl)sulfonyl-[6-[4-[2-(dimethylamino)ethyl-methylamino]pyrimidin-2-yl]naphthalen-2-yl]amino]acetate is sourced from PubChem (CID 91410290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).