3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide

C30H41ClN6O4 — CID 143951232

About 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide

3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide (PubChem CID 143951232) has the molecular formula C30H41ClN6O4 and a molecular weight of 585.15 g/mol. Its IUPAC name is 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide.

Molecular Properties

• Compound Name: 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide
• PubChem CID: 143951232
• Molecular Formula: C30H41ClN6O4
• Molecular Weight: 585.15 g/mol
• Exact Mass: 584.29
• IUPAC Name: 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide
• SMILES: CCCCN(CCN)Cc1cc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NOC)c3OC)ccc2Cl)ncn1
• InChI: InChI=1S/C30H41ClN6O4/c1-7-8-12-37(13-11-32)18-22-17-27(34-19-33-22)41-26-14-20(9-10-23(26)31)29(38)35-24-15-21(30(2,3)4)16-25(36-40-6)28(24)39-5/h9-10,14-17,19,36H,7-8,11-13,18,32H2,1-6H3,(H,35,38)
• InChIKey: BQAIYSQUVRJDQQ-UHFFFAOYSA-N
• XLogP: 6.01
• TPSA: 123.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 14
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.15
LogP ≤ 5	6.01
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide?

The IUPAC name of 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide (CID 143951232) is 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide.

What is the SMILES notation for 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide?

The canonical SMILES for 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide is CCCCN(CCN)Cc1cc(Oc2cc(C(=O)Nc3cc(C(C)(C)C)cc(NOC)c3OC)ccc2Cl)ncn1.

What is the InChIKey of 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide?

The InChIKey is BQAIYSQUVRJDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN6O4/c1-7-8-12-37(13-11-32)18-22-17-27(34-19-33-22)41-26-14-20(9-10-23(26)31)29(38)35-24-15-21(30(2,3)4)16-25(36-40-6)28(24)39-5/h9-10,14-17,19,36H,7-8,11-13,18,32H2,1-6H3,(H,35,38).

What are the key properties of 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide?

3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide has a molecular weight of 585.15 g/mol, XLogP of 6.01, 14 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[6-[[2-aminoethyl(butyl)amino]methyl]pyrimidin-4-yl]oxy-N-[5-tert-butyl-2-methoxy-3-(methoxyamino)phenyl]-4-chlorobenzamide is sourced from PubChem (CID 143951232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).